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	Author	Batuk, D.; Hadermann, J.; Abakumov, A.; Vranken, T.; Hardy, A.; van Bael, M.; Van Tendeloo, G.
	Title	Layered perovskite-like Pb₂Fe₂O₅ structure as a parent matrix for the nucleation and growth of crystallographic shear planes			Type	A1 Journal article
	Year	2011	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	50	Issue	11	Pages	4978-4986
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The Pb2Fe2O5 compound with a layered intergrowth structure has been prepared by a solid-state reaction at 700 °C. The incommensurate compound crystallizes in a tetragonal system with a = 3.9037(2) Å, c = 3.9996(4) Å, and q = 0.1186(4)c*, or when treated as a commensurate approximant, a = 3.9047(2) Å, c = 36.000(3) Å, space group I4/mmm. The crystal structure of Pb2Fe2O5 was resolved from transmission electron microscopy data. Atomic coordinates and occupancies of the cation positions were estimated from high-angle annular dark-field scanning transmission electron microscopy data. Direct visualization of the positions of the oxygen atoms was possible using annular bright-field scanning transmission electron microscopy. The structure can be represented as an intergrowth of perovskite blocks and partially disordered blocks with a structure similar to that of the Bi2O2 blocks in Aurivillius-type phases. The A-cation positions at the border of the perovskite block and the cation positions in the Aurivillius-type blocks are jointly occupied by Pb2+ and Fe3+ cations, resulting in a layer sequence along the c axis: PbOFeO2PbOFeO2Pb7/8Fe1/8O1xFe5/8Pb3/8O2Fe5/8Pb3/8. Upon heating, the layered Pb2Fe2O5 structure transforms into an anion-deficient perovskite modulated by periodically spaced crystallographic shear (CS) planes. Considering the layered Pb2Fe2O5 structure as a parent matrix for the nucleation and growth of CS planes allows an explanation of the specific microstructure observed for the CS structures in the PbFeO system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000290978400038	Publication Date	2011-04-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 4.857; 2011 IF: 4.601
	Call Number	UA @ lucian @ c:irua:90141			Serial	1809
Permanent link to this record



	Author	Retuerto, M.; Li, M.R.; Go, Y.B.; Ignatov, A.; Croft, M.; Ramanujachary, K.V.; Hadermann, J.; Hodges, J.P.; Herber, R.H.; Nowik, I.; Greenblatt, M.;
	Title	Magnetic and structural studies of the multifunctional material SrFe_0.75Mo_0.25O_{3-\text{\textgreek{d}}}			Type	A1 Journal article
	Year	2012	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	51	Issue	22	Pages	12273-12280
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	SrFe0.75Mo0.25O3-delta has been recently discovered as an extremely efficient electrode for intermediate temperature solid oxide fuel cells (IT-SOFCs). We have performed structural and magnetic studies to fully characterize this multifunctional material. We have observed by powder neutron diffraction (PND) and transmission electron microscopy (TEM) that its crystal symmetry is better explained with a tetragonal symmetry (I4/mcm space group) than with the previously reported orthorhombic symmetry (Pnma space group). The temperature dependent magnetic properties indicate an exceptionally high magnetic ordering temperature (T-N similar to 750 K), well above room temperature. The ordered magnetic structure at low temperature was determined by PND to be an antiferromagnetic coupling of the Fe cations. Mossbauer spectroscopy corroborated the PND results. A detailed study, with X-ray absorption spectroscopy (XAS), in agreement with the Mossbauer results, confirmed the formal oxidation states of the cations to be mixed valence Fe3+/4+ and Mo6+.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000311173700024	Publication Date	2012-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 4.857; 2012 IF: 4.593
	Call Number	UA @ lucian @ c:irua:105142			Serial	1862
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	Author	Zhang, H.; Yang, J.-H.; Shpanchenko, R.V.; Abakumov, A.M.; Hadermann, J.; Clérac, R.; Dikarev, E.V.
	Title	New class of single-source precursors for the synthesis of main group-transition metal oxides: heterobimetallic Pb-Mn \beta-diketonates			Type	A1 Journal article
	Year	2009	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	48	Issue	17	Pages	8480-8488
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Heterometallic lead−manganese â-diketonates have been isolated in pure form by several synthetic methods that include solid-state and solution techniques. Two compounds with different Pb/Mn ratios, PbMn2(hfac)6 (1) and PbMn(hfac)4 (2) (hfac = hexafluoroacetylacetonate), can be obtained in quantitative yield by using different starting materials. Single crystal X-ray investigation revealed that the solid-state structure of 1 contains trinuclear molecules in which lead metal center is sandwiched between two [Mn(hfac)3] units, while 2 consists of infinite chains of alternating [Pb(hfac)2] and [Mn(hfac)2] fragments. The heterometallic structures are held together by strong Lewis acid−base interactions between metal atoms and diketonate ligands acting in chelating-bridging fashion. Spectroscopic investigation confirmed the retention of heterometallic structures in solutions of non-coordinating solvents as well as upon sublimation-deposition procedure. Thermal decomposition of heterometallic diketonates has been systematically investigated in a wide range of temperatures and annealing times. For the first time, it has been shown that thermal decomposition of heterometallic diketonates results in mixed-metal oxides, while both the structure of precursors and the thermolysis conditions have a significant influence on the nature of the resulting oxides. Five different Pb−Mn oxides have been detected by X-ray powder diffraction when studying the decomposition of 1 and 2 in the temperature range 500−800 °C. The phase that has been previously reported as Pb0.43MnO2.18 was synthesized in the pure form by decomposition of 1, and crystallographically characterized. The orthorhombic unit cell parameters of this oxide, obtained by electron diffraction technique, have been subsequently refined using X-ray powder diffraction data. Besides that, a previously unknown lead−manganese oxide has been obtained at low temperature decomposition and short annealing times. The parameters of its monoclinically distorted unit cell have been determined. The EDX analysis revealed that this compound has a Pb/Mn ratio close to 1:4 and contains no appreciable amount of fluorine.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000269313500056	Publication Date	2009-08-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 4.857; 2009 IF: 4.657
	Call Number	UA @ lucian @ c:irua:78486			Serial	2308
Permanent link to this record



	Author	Retuerto, M.; Li, M.R.; Ignatov, A.; Croft, M.; Ramanujachary, K.V.; Chi, S.; Hodges, J.P.; Dachraoui, W.; Hadermann, J.; Tran, T.T.; Halasyamani, P.S.; Grams, C.P.; Hemberger, J.; Greenblatt, M.;
	Title	Polar and magnetic layered A-site and rock salt B-site-ordered NaLnFeWO₆ (Ln = La, Nd) perovskites			Type	A1 Journal article
	Year	2013	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	52	Issue	21	Pages	12482-12491
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have expanded the double perovskite family of materials with the unusual combination of layered order in the A sublattice and rock salt order over the B sublattice to compounds NaLaFeWO6 and NaNdFeWO6. The materials have been synthesized and studied by powder X-ray diffraction, neutron diffraction, electron diffraction, magnetic measurements, X-ray absorption spectroscopy, dielectric measurements, and second harmonic generation. At room temperature, the crystal structures of both compounds can be defined in the noncentrosymmetric monoclinic P2(1) space group resulting from the combination of ordering both in the A and B sublattices, the distortion of the cell due to tilting of the octahedra, and the displacement of certain cations. The magnetic studies show that both compounds are ordered antiferromagnetically below T-N approximate to 25 K for NaLaFeWO6 and at similar to 21 K for NaNdFeWO6. The magnetic structure of NaNdFeWO6 has been solved with a propagation vector k = (1/2 0 1/2) as an antiferromagnetic arrangement of Fe and Nd moments. Although the samples are potential multiferroics, the dielectric measurements do not show a ferroelectric response.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000326669200035	Publication Date	2013-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 4.857; 2013 IF: 4.794
	Call Number	UA @ lucian @ c:irua:112714			Serial	2656
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	Author	Abakumov, A.M.; Hadermann, J.; Batuk, M.; d' Hondt, H.; Tyablikov, O.A.; Rozova, M.G.; Pokholok, K.V.; Filimonov, D.S.; Sheptyakov, D.V.; Tsirlin, A.A.; Niermann, D.; Hemberger, J.; Van Tendeloo, G.; Antipov, E.V.
	Title	Slicing the Perovskite structure with crystallographic shear planes : the A_nB_nO_3n-2 homologous series			Type	A1 Journal article
	Year	2010	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	49	Issue	20	Pages	9508-9516
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A new AnBnO3n−2 homologous series of anion-deficient perovskites has been evidenced by preparation of the members with n = 5 (Pb2.9Ba2.1Fe4TiO13) and n = 6 (Pb3.8Bi0.2Ba2Fe4.2Ti1.8O16) in a single phase form. The crystal structures of these compounds were determined using a combination of transmission electron microscopy and X-ray and neutron powder diffraction (S.G. Ammm, a = 5.74313(7), b = 3.98402(4), c = 26.8378(4) Å, RI = 0.035, RP = 0.042 for Pb2.9Ba2.1Fe4TiO13 and S.G. Imma, a = 5.7199(1), b = 3.97066(7), c = 32.5245(8) Å, RI = 0.032, RP = 0.037 for Pb3.8Bi0.2Ba2Fe4.2Ti1.8O16). The crystal structures of the AnBnO3n−2 homologues are formed by slicing the perovskite structure with (01)p crystallographic shear (CS) planes. The shear planes remove a layer of oxygen atoms and displace the perovskite blocks with respect to each other by the 1/2[110]p vector. The CS planes introduce edge-sharing connections of the transition metal−oxygen polyhedra at the interface between the perovskite blocks. This results in intrinsically frustrated magnetic couplings between the perovskite blocks due to a competition of the exchange interactions between the edge- and the corner-sharing metal−oxygen polyhedra. Despite the magnetic frustration, neutron powder diffraction and Mssbauer spectroscopy reveal that Pb2.9Ba2.1Fe4TiO13 and Pb3.8Bi0.2Ba2Fe4.2Ti1.8O16 are antiferromagnetically ordered below TN = 407 and 343 K, respectively. The Pb2.9Ba2.1Fe4TiO13 and Pb3.8Bi0.2Ba2Fe4.2Ti1.8O16 compounds are in a paraelectric state in the 5−300 K temperature range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000282783400051	Publication Date	2010-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	23	Open Access
	Notes	Esteem 026019; Fwo			Approved	Most recent IF: 4.857; 2010 IF: 4.326
	Call Number	UA @ lucian @ c:irua:84963			Serial	3041
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	Author	Abakumov, A.M.; Batuk, M.; Tsirlin, A.A.; Tyablikov, O.A.; Sheptyakov, D.V.; Filimonov, D.S.; Pokholok, K.V.; Zhidal, V.S.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.;
	Title	Structural and magnetic phase transitions in the A_nB_nO_3n-2 anion-deficient perovskites Pb₂Ba₂BiFe₅O₁₃ and Pb_1.5Ba_2.5Bi₂Fe₆O₁₆			Type	A1 Journal article
	Year	2013	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	52	Issue	14	Pages	7834-7843
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Novel anion-deficient perovskite-based ferrites Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 were synthesized by solid-state reaction in air. Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 belong to the perovskite-based AnBnO3n2 homologous series with n = 5 and 6, respectively, with a unit cell related to the perovskite subcell ap as ap√2 × ap × nap√2. Their structures are derived from the perovskite one by slicing it with 1/2[110]p(1̅01)p crystallographic shear (CS) planes. The CS operation results in (1̅01)p-shaped perovskite blocks with a thickness of (n 2) FeO6 octahedra connected to each other through double chains of edge-sharing FeO5 distorted tetragonal pyramids which can adopt two distinct mirror-related configurations. Ordering of chains with a different configuration provides an extra level of structure complexity. Above T ≈ 750 K for Pb2Ba2BiFe5O13 and T ≈ 400 K for Pb1.5Ba2.5Bi2Fe6O16 the chains have a disordered arrangement. On cooling, a second-order structural phase transition to the ordered state occurs in both compounds. Symmetry changes upon phase transition are analyzed using a combination of superspace crystallography and group theory approach. Correlations between the chain ordering pattern and octahedral tilting in the perovskite blocks are discussed. Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 undergo a transition into an antiferromagnetically (AFM) ordered state, which is characterized by a G-type AFM ordering of the Fe magnetic moments within the perovskite blocks. The AFM perovskite blocks are stacked along the CS planes producing alternating FM and AFM-aligned FeFe pairs. In spite of the apparent frustration of the magnetic coupling between the perovskite blocks, all n = 4, 5, 6 AnFenO3n2 (A = Pb, Bi, Ba) feature robust antiferromagnetism with similar Néel temperatures of 623632 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000322087100006	Publication Date	2013-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	10	Open Access
	Notes	Countatoms			Approved	Most recent IF: 4.857; 2013 IF: 4.794
	Call Number	UA @ lucian @ c:irua:109213			Serial	3196
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	Author	Alekseeva, A.M.; Abakumov, A.M.; Chizhov, P.S.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Antipov, E.V.; Grin, Y.
	Title	Ternary magnesium rhodium boride Mg₂Rh_1-xB_6+2x with a modified Y₂ReB₆-type crystal structure			Type	A1 Journal article
	Year	2007	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	46	Issue	18	Pages	7378-7386
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000248984500026	Publication Date	2007-08-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 4.857; 2007 IF: 4.123
	Call Number	UA @ lucian @ c:irua:65595			Serial	3510
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	Author	Lepoittevin, C.; Hadermann, J.; Malo, S.; Pérez, O.; Van Tendeloo, G.; Hervieu, M.
	Title	Two variants of the 1/2[110]_p(203)_p crystallographic shear structures: the phasoid Sr_0.61Pb_0.18(Fe_0.75Mn_0.25)O_2.29			Type	A1 Journal article
	Year	2009	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	48	Issue	17	Pages	8257-8262
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	For the composition (Sr0.61Pb0.18)(Fe0.75Mn0.25)O2.29, a new modulated crystallographic shear structure, related to perovskite, has been synthesized and structurally characterized by transmission electron microscopy. The structure can be described using a monoclinic supercell with cell parameters am = 27.595(2) Å, bm = 3.8786(2) Å, cm = 13.3453(9) Å, and βm = 100.126(5)°, refined from powder X-ray diffraction data. The incommensurate crystallographic shear phases require an alternative approach using the superspace formalism. This allows a unified description of the incommensurate phases from a monoclinically distorted perovskite unit cell and a modulation wave vector. The structure deduced from the high-resolution transmission electron microscopy and high-angle annular dark-field−scanning transmission electron microscopy images is that of a 1/2[110]p(203)p crystallographic shear structure. The structure follows the concept of a phasoid, with two coexisting variants with the same unit cell. The difference is situated at the translational interface, with the local formation of double (phase 2) or single (phase 1) tunnels, where the Pb cations are likely located.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000269313500032	Publication Date	2009-07-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	11	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 4.857; 2009 IF: 4.657
	Call Number	UA @ lucian @ c:irua:78482			Serial	3786
Permanent link to this record



	Author	Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.; Hadermann, J.; Abakumov, A.M.
	Title	Bi(3n+1)Ti7Fe(3n-3)O(9n+11) Homologous Series: Slicing Perovskite Structure with Planar Interfaces Containing Anatase-like Chains			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	1245-1257
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The n = 3-6 members of a new perovskite-based homologous series Bi(3n+1)Ti7Fe(3n-3)O(9n+11) are reported. The crystal structure of the n = 3 Bi10Ti7Fe6O38 member is refined using a combination of X-ray and neutron powder diffraction data (a = 11.8511(2) A, b = 3.85076(4) A, c = 33.0722(6) A, S.G. Immm), unveiling the partially ordered distribution of Ti(4+) and Fe(3+) cations and indicating the presence of static random displacements of the Bi and O atoms. All Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures are composed of perovskite blocks separated by translational interfaces parallel to the (001)p perovskite planes. The thickness of the perovskite blocks increases with n, while the atomic arrangement at the interfaces remains the same. The interfaces comprise chains of double edge-sharing (Fe,Ti)O6 octahedra connected to the octahedra of the perovskite blocks by sharing edges and corners. This configuration shifts the adjacent perovskite blocks relative to each other over a vector (1/2)[110]p and creates S-shaped tunnels along the [010] direction. The tunnels accommodate double columns of the Bi(3+) cations, which stabilize the interfaces owing to the stereochemical activity of their lone electron pairs. The Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures can be formally considered either as intergrowths of perovskite modules and polysynthetically twinned modules of the Bi2Ti4O11 structure or as intergrowths of the 2D perovskite and 1D anatase fragments. Transmission electron microscopy (TEM) on Bi10Ti7Fe6O38 reveals that static atomic displacements of Bi and O inside the perovskite blocks are not completely random; they are cooperative, yet only short-range ordered. According to TEM, the interfaces can be laterally shifted with respect to each other over +/-1/3a, introducing an additional degree of disorder. Bi10Ti7Fe6O38 is paramagnetic in the 1.5-1000 K temperature range due to dilution of the magnetic Fe(3+) cations with nonmagnetic Ti(4+). The n = 3, 4 compounds demonstrate a high dielectric constant of 70-165 at room temperature.
	Address	Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology , Nobelya str. 3, 143026 Moscow, Russia
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000369356800031	Publication Date	2016-01-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	3	Open Access
	Notes	We are grateful to the Laboratory for Neutron Scattering and Imaging of Paul Scherrer Institut (LNS PSI, Villigen, Switzerland) for granting beam time at the HRPT diffrac- tometer and to Dr. Denis Sheptyakov for the technical support during the experiment. We are also grateful to Valery Verchenko for his help with magnetization measurements. The work has been supported by the Russian Science Foundation (grant 14-13-00680). A.A.T. was partly supported by the Federal Ministry for Education and Science through a Sofja Kovalevskaya Award of Alexander von Humboldt Foundation.			Approved	Most recent IF: 4.857
	Call Number	c:irua:132247			Serial	4073
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	Author	Mikhailova, D.; Karakulina, O.M.; Batuk, D.; Hadermann, J.; Abakumov, A.M.; Herklotz, M.; Tsirlin, A.A.; Oswald, S.; Giebeler, L.; Schmidt, M.; Eckert, J.; Knapp, M.; Ehrenberg, H.
	Title	Layered-to-Tunnel Structure Transformation and Oxygen Redox Chemistry in LiRhO₂upon Li Extraction and Insertion			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	7079-7089
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Layered Li(M,Li)O2 (where M is a transition metal) ordered rock-salt-type structures are used in advanced metal-ion batteries as one of the best hosts for the reversible intercalation of Li ions. Besides the conventional redox reaction involving oxidation/reduction of the M cation upon Li extraction/insertion, creating oxygen-located holes because of the partial oxygen oxidation increases capacity while maintaining the oxidized oxygen species in the lattice through high covalency of the M–O bonding. Typical degradation mechanism of the Li(M,Li)O2 electrodes involves partially irreversible M cation migration toward the Li positions, resulting in gradual capacity/voltage fade. Here, using LiRhO2 as a model system (isostructural and isoelectronic to LiCoO2), for the first time, we demonstrate an intimate coupling between the oxygen redox and M cation migration. A formation of the oxidized oxygen species upon electrochemical Li extraction coincides with transformation of the layered Li1–xRhO2 structure into the γ-MnO2-type rutile–ramsdellite intergrowth LiyRh3O6 structure with rutile-like [1 × 1] channels along with bigger ramsdellite-like [2 × 1] tunnels through massive and concerted Rh migration toward the empty positions in the Li layers. The oxidized oxygen dimers with the O–O distances as short as 2.26 Å are stabilized in this structure via the local Rh–O configuration reminiscent to that in the μ-peroxo-μ-hydroxo Rh complexes. The LiyRh3O6 structure is remarkably stable upon electrochemical cycling illustrating that proper structural implementation of the oxidized oxygen species can open a pathway toward deliberate employment of the anion redox chemistry in high-capacity/high-voltage positive electrodes for metal-ion batteries. Upon chemical or electrochemical oxidation, layered LiRhO2 shows a unique structural transformation that involves both cation migration and oxidation of oxygen resulting in a stable tunnel-like rutile−ramsdellite intergrowth LiyRh3O6 structure. This structure demonstrates excellent performance with the steady and reversible capacity of ∼200 mAh/g. The stability of LiyRh3O6 is rooted in the accommodation of partially oxidized oxygen species through the formation of short O−O distances that are compatible with the connectivity of RhO6 octahedra.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000380181400035	Publication Date	2016-07-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	12	Open Access
	Notes	Bundesministerium fur Bildung und Forschung, 03SF0477B ; Fonds Wetenschappelijk Onderzoek, G040116N ;			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @ c:irua:140848			Serial	4424
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	Author	Cassidy, S.J.; Batuk, M.; Batuk, D.; Hadermann, J.; Woodruff, D.N.; Thompson, A.L.; Clarke, S.J.
	Title	Complex Microstructure and Magnetism in Polymorphic CaFeSeO			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	10714-10726
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The structural complexity of the antiferromagnetic oxide selenide CaFeSeO is described. The compound contains puckered FeSeO layers composed of FeSe2O2 tetrahedra sharing all their vertexes. Two polymorphs coexist that can be derived from an archetype BaZnSO structure by cooperative tilting of the FeSe2O2 tetrahedra. The polymorphs differ in the relative arrangement of the puckered layers of vertex-linked FeSe2O2 tetrahedra. In a noncentrosymmetric Cmc21 polymorph (a = 3.89684(2) A, b = 13.22054(8) A, c = 5.93625(2) A) the layers are related by the C-centering translation, while in a centrosymmetric Pmcn polymorph, with a similar cell metric (a = 3.89557(6) A, b = 13.2237(6) A, c = 5.9363(3) A), the layers are related by inversion. The compound shows long-range antiferromagnetic order below a Neel temperature of 159(1) K with both polymorphs showing antiferromagnetic coupling via Fe-O-Fe linkages and ferromagnetic coupling via Fe-Se-Fe linkages within the FeSeO layers. The magnetic susceptibility also shows evidence for weak ferromagnetism which is modeled in the refinements of the magnetic structure as arising from an uncompensated spin canting in the noncentrosymmetric polymorph. There is also a spin glass component to the magnetism which likely arises from the disordered regions of the structure evident in the transmission electron microscopy.
	Address	Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QR, United Kingdom
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000385785700085	Publication Date	2016-10-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	6	Open Access
	Notes	We acknowledge the financial support of the EPSRC (Grants EP/I017844/1 and EP/M020517/1), the Leverhulme Trust (RPG-2014-221), and the Diamond Light Source (studentship support for S. J. Cassidy). We thank the ESTEEM2 network for enabling the electron microscopy investigations and the ISIS facility and the Diamond Light Source Ltd. for the award of beam time. We thank Dr. P. Manuel for assistance on WISH, Dr. R. I. Smith for assistance on GEM and POLARIS, and Dr. C. Murray and Dr. A. Baker for assistance on I11.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @ c:irua:136823			Serial	4312
Permanent link to this record



	Author	Li, M.-R.; Deng, Z.; Lapidus, S.H.; Stephens, P.W.; Segre, C.U.; Croft, M.; Sena, R.P.; Hadermann, J.; Walker, D.; Greenblatt, M.
	Title	Ba-3(Cr0.97(1)Te0.03(1))(2)TeO9: in Search of Jahn-Teller Distorted Cr(II) Oxide			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	10135-10142
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A novel 6H-type hexagonal perovskite Ba-3(Cr0.97(1)Te0.03(1))(2)TeO9 was prepared at high pressure (6 GPa) and temperature (1773 K). Both transmission electron microscopy and synchrotron powder X-ray diffraction data demonstrate that Ba-3(Cr0.97(1)Te0.03(1))(2)TeO9 crystallizes in P6(3)/mmc with face-shared (Cr0.97(1)Te0.03(1))O-6 octahedral pairs interconnected with TeO6 octahedra via corner-sharing. Structure analysis shows a mixed Cr2+/Cr3+ valence state with similar to 10% Cr2+. The existence of Cr2+ in Ba-3(Cr0.10(1)2+Cr0.87(1)3+Te0.036+)(2)TeO9 is further evidenced by X-ray absorption near-edge spectroscopy. Magnetic properties measurements show a paramagnetic response down to 4 K and a small glassy-state curvature at low temperature. In this work, the octahedral Cr2+O6 component is stabilized in an oxide material for the first time; the expected Jahn-Teller distortion of high-spin (d(4)) Cr2+ is not found, which is attributed to the small proportion of Cr2+ (similar to 10%) and the face-sharing arrangement of CrO6 octahedral pairs, which structurally disfavor axial distortion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000385785700026	Publication Date	2016-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:140313			Serial	4440
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	Author	Tunca, B.; Lapauw, T.; Karakulina, O.M.; Batuk, M.; Cabioc’h, T.; Hadermann, J.; Delville, R.; Lambrinou, K.; Vleugels, J.
	Title	Synthesis of MAX Phases in the Zr-Ti-Al-C System			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	56	Pages	3489-3498
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	This study reports on the synthesis and characterization of MAX phases in the (Zr,Ti)n+1AlCn system. The MAX phases were synthesized by reactive hot pressing and pressureless sintering in the 1350–1700 °C temperature range. The produced ceramics contained large fractions of 211 and 312 (n = 1, 2) MAX phases, while strong evidence of a 413 (n = 3) stacking was found. Moreover, (Zr,Ti)C, ZrAl2, ZrAl3, and Zr2Al3 were present as secondary phases. In general, the lattice parameters of the hexagonal 211 and 312 phases followed Vegard’s law over the complete Zr-Ti solid solution range, but the 312 phase showed a non-negligible deviation from Vegard’s law around the (Zr0.33,Ti0.67)3Al1.2C1.6 stoichiometry. High-resolution scanning transmission electron microscopy combined with X-ray diffraction demonstrated ordering of the Zr and Ti atoms in the 312 phase, whereby Zr atoms occupied preferentially the central position in the close-packed M6X octahedral layers. The same ordering was also observed in 413 stackings present within the 312 phase. The decomposition of the secondary (Zr,Ti)C phase was attributed to the miscibility gap in the ZrC-TiC system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000397171100045	Publication Date	2017-03-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	26	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G.0431.10N.F ; Agentschap voor Innovatie door Wetenschap en Technologie, 131081 ; European Atomic Energy Community, 604862 ; SCK-CEN Academy for Nuclear Science and Technology; Hercules Foundation, Project/Award no: AKUL/1319 Project/Award no: ZW09-09 ;			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @ c:irua:141794			Serial	4491
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	Author	Batuk, D.; Batuk, M.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Tyablikov, O.A.; Hadermann, J.; Abakumov, A.M.
	Title	Crystal Structure, Defects, Magnetic and Dielectric Properties of the Layered Bi3n+1Ti7Fe3n-3,O9n+11 Perovskite-Anatase lntergrowths			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	56	Pages	931-942
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The Bi3n+1Ti7Fe3n-3,O9n+11 materials are built of (001)(p) plane parallel perovskite blocks with a thickness of n (Ti,Fe)O-6 octahedra, separated by periodic translational interfaces. The interfaces are based on anatase-like chains of edge -sharing (Ti,Fe)O-6 octahedra. Together with the octahedra of the perovskite blocks, they create S-shaped tunnels stabilized by lone pair Bi3+ cations. In this work, the structure of the n = 4-6 Bi3n+1Ti7Fe3n-3,O9n+11 homologues is analyzed in detail using advanced transmission electron microscopy, powder X-ray diffraction, and Mossbauer spectroscopy. The connectivity of the anatase-like chains to the perovskite blocks results in,a 3ap periodicity along the interfaces, so that they can be located either on top of each other or with shifts of +/- a(p) along [100](p). The ordered arrangement of the interfaces gives rise to orthorhombic Immm and monoclinic A2/m polymorphs with the unit cell parameters a = 3a(p), b = b(p), c = 2(n + 1)c(p) and a = 3a(p), b = b(p), c = 2(n + 1)c(p) – a(p), respectively. While the n = 3 compound is orthorhombic, the monoclinic modification is more favorable in higher homologues. The Bi3n+1Ti7Fe3n-3,O9n+11 structures demonstrate intricate patterns of atomic displacements in the perovskite blocks, which are supported by the stereochemical activity of the Bi3+ cations. These patterns are coupled to the cationic coordination of the oxygen atoms in the (Ti,Fe)O-2 layers at the border of the perovskite blocks. The coupling is strong in the 1/ = 3, 4 homologues, but gradually reduces with the increasing thickness of the perovskite blocks, so that, in the n = 6 compound, the dominant mode of atomic displacements is aligned along the interface planes. The displacements in the adjacent perovskite blocks tend to order antiparallel, resulting in an overall antipolar structure. The Bi3n+1Ti7Fe3n-3,O9n+11 materials demonstrate an unusual diversity of structure defects. The n = 4-6 homologues are robust antiferromagnets below T-N = 135, 220, and 295 K, respectively. They show a high dielectric constant that weakly increases with temperature and is relatively insensitive to the Ti/Fe ratio.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000392262400029	Publication Date	2016-12-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	3	Open Access	Not_Open_Access
	Notes	; The work was supported by the Russian Science Foundation (grant 14-13-00680). ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:141471			Serial	4495
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	Author	Abeysinghe, D.; Smith, M.D.; Yeon, J.; Tran, T.T.; Sena, R.P.; Hadermann, J.; Halasyamani, P.S.; zur Loye, H.-C.
	Title	Crystal growth and structure analysis of Ce-18-W-10-O-57 : a complex oxide containing tungsten in an unusual trigonal prismatic coordination environment			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	5	Pages	2566-2575
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The noncentrosymmetric tungstate oxide, Ce18W10O57) was synthesized for the first time as high-quality single crystals via the molten chloride flux method and structurally characterized by single-crystal X-ray diffraction. The compound is a structural analogue to the previously reported La18W10O57, which crystallizes in the hexagonal space group P (6) over bar 2c. The +3 oxidation state of cerium in Ce18W10O57 was achieved via the in situ reduction of Ce(IV) to Ce(III) using Zn metal. The structure consists of both isolated and face-shared WO6 octahedra and, surprisingly, isolated WO6 trigonal prisms. A careful analysis of the packing arrangement in the structure makes it possible to explain the unusual structural architecture of Ce18W10O57, which is described in detail. The temperature-dependent magnetic susceptibility of Ce18W10O57 indicates that the cerium(III) f(1) cations do not order magnetically and exhibit simple paramagnetic behavior. The SHG efficiency of Ln(18)W(10)O(57) (Ln = La, Ce) was measured as a function of particle size, and both compounds were found to be SHG active with efficiency approximately equal to that of alpha-SiO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000395847300026	Publication Date	2017-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	9	Open Access	Not_Open_Access
	Notes	; Financial support for this work was provided by the National Science Foundation under DMR-1301757 and is gratefully acknowledged. T.T.T. and P.S.H. thank the Welch Foundation (Grant E-1457) and NSF-DMR-1503573. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:142449			Serial	4643
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	Author	Tang, Y.; Hunter, E.C.; Battle, P.D.; Hendrickx, M.; Hadermann, J.; Cadogan, J.M.
	Title	Ferrimagnetism as a consequence of unusual cation ordering in the Perovskite SrLa₂FeCoSbO₉			Type	A1 Journal article
	Year	2018	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	57	Issue	12	Pages	7438-7445
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A polycrystalline sample of SrLa2FeCoSbO9 has been prepared in a solid-state reaction and studied by a combination of electron microscopy, magnetometry, Mossbauer spectroscopy, X-ray diffraction, and neutron diffraction. The compound adopts a monoclinic (space group P2(1)/n; a = 5.6218(6), b = 5.6221(6), c = 7.9440(8) angstrom, beta = 90.050(7)degrees at 300 K) perovskite-like crystal structure with two crystallographically distinct six-coordinate sites. One of these sites is occupied by 2/3 Co-2(+),1/3 Fe3+ and the other by 2/3 Sb5+, 1/3 Fe3+. This pattern of cation ordering results in a transition to a ferrimagnetic phase at 215 K. The magnetic moments on nearest-neighbor, six-coordinate cations align in an antiparallel manner, and the presence of diamagnetic Sb5+ on only one of the two sites results in a nonzero remanent magnetization of similar to 1 mu(B) per formula unit at 5 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000436023800073	Publication Date	2018-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	6	Open Access	Not_Open_Access
	Notes	; PDB, ECH, and JH acknowledge support from EPSRC under grant EP/M0189954/1. We would like to thank the STFC for the award of beamtime at the ISIS Neutron and Muon Source (RB 1610100), and we thank Dr. I. da Silva for the assistance provided. We also thank Dr. R Paria Sena for help with the HAADF-STEM and STEM-EDX experiments. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:152485			Serial	5103
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	Author	Cassidy, S.J.; Orlandi, F.; Manuel, P.; Hadermann, J.; Scrimshire, A.; Bingham, P.A.; Clarke, S.J.
	Title	Complex Magnetic Ordering in the Oxide Selenide Sr2Fe3Se2O3			Type	A1 Journal article
	Year	2018	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	57	Issue	16	Pages	10312-10322
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000442489100078	Publication Date	2018-07-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	2	Open Access	OpenAccess
	Notes	; S. J. Cassidy prepared the samples and performed the diffraction and magnetometry measurements. F.O., P.M., and S. J. Cassidy measured and interpreted the NPD data. J.H. performed and interpreted the electron diffraction measurements. A.S. and P.A.B. performed and interpreted the Mossbauer spectroscopy measurements. S. J. Cassidy and S. J. Clarke conceived the project and wrote the paper with input from all co-authors. We acknowledge the financial support of the EPSRC (Grants EP/I017844/1, EP/P018874/1, and EP/ M020517/1), and the Leverhulme Trust (RPG-2014-221). We thank the ESTEEM2 network for enabling the electron microscopy investigations, the ISIS facility for the award of beamtime on WISH (RB1610357), and the Diamond Light Source Ltd. for the award of beam time on I11 (allocation EE13284). We thank Dr. C. Murray, Dr. S. Day and Dr. A. Baker for assistance on I11 and Dr. M. Coduri and Dr. A. N. Fitch for assistance on ID22. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:153723			Serial	5085
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	Author	Cassidy, S.J.; Pitcher, M.J.; Lim, J.J.K.; Hadermann, J.; Allen, J.P.; Watson, G.W.; Britto, S.; Chong, E.J.; Free, D.G.; Grey, C.P.; Clarke, S.J.
	Title	Layered CeSO and LiCeSO oxide chalcogenides obtained via topotactic oxidative and reductive transformations			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	6	Pages	3838-3850
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The chemical accessibility of the Celv oxidation state enables redox chemistry to be performed on the naturally coinagemetal -deficient phases CeM1-xSO (M = Cu, Ag). A metastable black compound with the PbFC1 structure type (space group P4/nmm: a = 3.8396(1) angstrom, c = 6.607(4) angstrom, V = 97.40(6) angstrom(3)) and a composition approaching CeSO is obtained by deintercalation of Ag from CeAg0.8SO. High-resolution transmission electron microscopy reveals the presence of large defect-free regions in CeSO, but stacking faults are also evident which can be incorporated into a quantitative model to account for the severe peak anisotropy evident in all the highresolution X-ray and neutron diffractograms of bulk CeSO samples; these suggest that a few percent of residual Ag remains. A strawcolored compound with the filled PbFCI (i.e., ZrSiCuAs- or HfCuSi2type) structure (space group P4/nmm: a = 3.98171(1) angstrom, c = 8.70913(5) angstrom, V = 138.075(1) angstrom 3) and a composition close to LiCeSO, but with small amounts of residual Ag, is obtained by direct reductive lithiation of CeAga8S0 or by insertion of Li into CeSO using chemical or electrochemical means. Computation of the band structure of pure, stoichiometric CeSO predicts it to be a Ce' compound with the 4f-states lying approximately 1 eV above the sulfide-dominated valence band maximum. Accordingly, the effective magnetic moment per Ce ion measured in the CeSO samples is much reduced from the value found for the Ce3+-containing LiCeSO, and the residual paramagnetism corresponds to the Ce3+ ions remaining due to the presence of residual Ag, which presumably reflects the difficulty of stabilizing Ce' in the presence of sulfide (S2-). Comparison of the behavior of CeCu0.8SO with that of CeCu0.8SO reveals much slower reaction kinetics associated with the Cu,_xS layers, and this enables intermediate CeCui LixSO phases to be isolated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461978700036	Publication Date	2019-02-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited		Open Access	OpenAccess
	Notes	; We thank the UK EPSRC (EP/M020517/1 and EP/P018874/1), the Leverhulme Trust (RPG-2014-221), and Science Foundation Ireland (Grant 12/IA/1414) for funding and the EPSRC for additional studentship support. We acknowledge the ISIS pulsed neutron and muon source and the Diamond Light Source Ltd. (EE13284 and EE18786) and the ESRF for the award of beam time. We thank Dr. R I. Smith for assistance on the neutron beamlines, Dr. A. Baker and Dr. C. Murray for support on III, and Dr. C. Curls for support on ID31. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ admin @ c:irua:159426			Serial	5253
Permanent link to this record



	Author	Tunca, B.; Lapauw, T.; Delville, R.; Neuville, D.R.; Hennet, L.; Thiaudiere, D.; Ouisse, T.; Hadermann, J.; Vleugels, J.; Lambrinou, K.
	Title	Synthesis and Characterization of Double Solid Solution (Zr,Ti)(2)(Al,Sn)C MAX Phase Ceramics			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	10	Pages	6669-6683
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Quasi phase-pure (>98 wt %) MAX phase solid solution ceramics with the (ZryTi)(2)(Al-0.5,Sn-0.5)C stoichiometry and variable Zr/Ti ratios were synthesized by both reactive hot pressing and pressureless sintering of ZrH2, TiH2, Al, Sn, and C powder mixtures. The influence of the different processing parameters, such as applied pressure and sintering atmosphere, on phase purity and microstructure of the produced ceramics was investigated. The addition of Sn to the (Zr,Ti)(2)AlC system was the key to achieve phase purity. Its effect on the crystal structure of a 211-type MAX phase was assessed by calculating the distortions of the octahedral M6C and trigonal M(6)A prisms due to steric effects. The M(6)A prismatic distortion values were found to be smaller in Sn-containing double solid solutions than in the (Zr,Ti)(2)AlC MAX phases. The coefficients of thermal expansion along the < a > and < c > directions were measured by means of Rietveld refinement of high-temperature synchrotron X-ray diffraction data of (Zr1-x,Ti-x)(2)(Al-0.5,Sn-0.5)C MAX phase solid solutions with x = 0, 0.3, 0.7, and 1. The thermal expansion coefficient data of the Ti-2(Al-0.5,Sn-0.5)C solid solution were compared with those of the Ti2AlC and Ti2SnC ternary compounds. The thermal expansion anisotropy increased in the (Zr,Ti)(2)(Al-0.5,Sn-0.5)C double solid solution MAX phases as compared to the Zr-2(Al-0.5,Sn-0.5)C and Ti-2(Al-0.5,Sn-0.5)C end-members.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000469304700014	Publication Date	2019-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	3	Open Access	Not_Open_Access
	Notes	; H. Roussel and D. Pinek are acknowledged for the Ti<INF>2</INF>SnC single-crystal production and high-temperature XRD measurements performed at Grenoble INP-LMGP-CMTC. This research was funded partly by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/2007-2013 under Grant Agreement No. 604862 (FP7MatISSE), and partly by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). T.L. thanks the Agency for Innovation by Science and Technology (IWT), Flanders, Belgium, for Ph.D. Grant No. 131081. B.T. acknowledges the financial support of the SCK.CEN Academy for Nuclear Science and Technology. All authors gratefully acknowledge Synchrotron SOLEIL for the allocated time at the DIFFABS beamline in association with Project 20161410 entitled “Investigation of (Zr-Ti)-Al-C MAX phases with in-situ high-temperature XRD” and the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM). ;			Approved	Most recent IF: 4.857
	Call Number	UA @ admin @ c:irua:160318			Serial	5261
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	Author	Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A.
	Title	Exsolution of SrO during the Topochemical Conversion of LaSr₃CoRuO₈to the Oxyhydride LaSr₃CoRuO₄H₄			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	21	Pages	14863-14870
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000494894400062	Publication Date	2019-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	1	Open Access
	Notes	We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @c:irua:164625			Serial	5434
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	Author	Xu, X.; Jones, M.A.; Cassidy, S.J.; Manuel, P.; Orlandi, F.; Batuk, M.; Hadermann, J.; Clarke, S.J.
	Title	Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr₂CrO₂Cr₂As₂and Ba₂CrO₂Cr₂As₂			Type	A1 Journal article
	Year	2020	Publication	Inorganic Chemistry	Abbreviated Journal	Inorg Chem
	Volume	59	Issue	21	Pages	15898-15912
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Sr2CrO2Cr2As2 and Ba2CrO2Cr2As2 with Cr2+ ions in CrO2 sheets and in CrAs layers crystallize with the Sr2Mn3Sb2O2 structure (space group I4/mmm, Z = 2) and lattice parameters a = 4.00800(2) Å, c = 18.8214(1) Å (Sr2CrO2Cr2As2) and a = 4.05506(2) Å, c = 20.5637(1) Å (Ba2CrO2Cr2As2) at room temperature. Powder neutron diffraction reveals checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the arsenide layers below TN1Sr, of 600(10) K (Sr2CrO2Cr2As2) and TN1Ba 465(5) K (Ba2CrO2Cr2As2) with the moments initially directed perpendicular to the layers in both compounds. Checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the oxide layer below 230(5) K for Ba2CrO2Cr2As2 occurs with these moments also perpendicular to the layers, consistent with the orientation preferences of d4 moments in the two layers. In contrast, below 330(5) K in Sr2CrO2Cr2As2, the oxide layer Cr2+ moments are initially oriented in the CrO2 plane; but on further cooling, these moments rotate to become perpendicular to the CrO2 planes, while the moments in the arsenide layers rotate by 90° with the moments on the two sublattices remaining orthogonal throughout [behavior recently reported independently by Liu et al. [Liu et al. Phys. Rev. B 2018, 98, 134416]]. In Sr2CrO2Cr2As2, electron diffraction and high resolution powder X-ray diffraction data show no evidence for a structural distortion that would allow the two Cr2+ sublattices to couple, but high resolution neutron powder diffraction data suggest a small incommensurability between the magnetic structure and the crystal structure, which may account for the coupling of the two sublattices and the observed spin reorientation. The saturation values of the Cr2+ moments in the CrO2 layers (3.34(1) μB (for Sr2CrO2Cr2As2) and 3.30(1) μB (for Ba2CrO2Cr2As2)) are larger than those in the CrAs layers (2.68(1) μB for Sr2CrO2Cr2As2 and 2.298(8) μB for Ba2CrO2Cr2As2) reflecting greater covalency in the arsenide layers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000588738100035	Publication Date	2020-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.6	Times cited		Open Access	OpenAccess
	Notes	We thank the UK EPSRC (EP/M020517/1 and EP/P018874/ 1) and the Leverhulme Trust (RPG-2014-221) for funding and the ISIS pulsed neutron and muon source (RB1610357 and RB1700075) and the Diamond Light Source Ltd. (EE13284 and EE18786) for the award of beam time. We thank Dr. A. Baker and Dr. C. Murray for support on I11.			Approved	Most recent IF: 4.6; 2020 IF: 4.857
	Call Number	EMAT @ emat @c:irua:176058			Serial	6704
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	Author	Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M.
	Title	Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides			Type	A1 Journal article
	Year	2020	Publication	Inorganic Chemistry	Abbreviated Journal	Inorg Chem
	Volume	59	Issue	19	Pages	14058-14069
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000580381700028	Publication Date	2020-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.6; 2020 IF: 4.857
	Call Number	UA @ admin @ c:irua:174331			Serial	6714
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	Author	Savina, A.A.; Saiutina, V.V.; Morozov, A.V.; Boev, A.O.; Aksyonov, D.A.; Dejoie, C.; Batuk, M.; Bals, S.; Hadermann, J.; Abakumov, A.M.
	Title	Chemistry, local molybdenum clustering, and electrochemistry in the Li_2+xMo_1-xO₃ solid solutions			Type	A1 Journal article
	Year	2022	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	61	Issue	14	Pages	5637-5652
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000789034200023	Publication Date	2022-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.6	Times cited	3	Open Access	Not_Open_Access
	Notes	The authors acknowledge Russian Science Foundation (grant 20-43-01012) and Research Foundation Flanders (FWO Vlaanderen, project number G0F1320N) for financial support. The authors are grateful to AICF of Skoltech for providing access to electron microscopy equipment. The authors are grateful to Prof. G. Van Tendeloo for discussing the results.			Approved	Most recent IF: 4.6
	Call Number	UA @ admin @ c:irua:188631			Serial	7079
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	Author	Sheath, B.C.; Xu, X.; Manuel, P.; Hadermann, J.; Batuk, M.; O'Sullivan, J.; Bonilla, R.S.; Clarke, S.J.
	Title	Structures and magnetic ordering in layered Cr oxide arsenides Sr₂CrO₂Cr₂OAs₂ and Sr₂CrO₃CrAs			Type	A1 Journal article
	Year	2022	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	61	Issue	31	Pages	10-12385
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Two novel chromium oxide arsenide materials have been synthesized, Sr2CrO2Cr2OAs2 (i.e., Sr2Cr3As2O3) and Sr2CrO3CrAs (i.e., Sr2Cr2AsO3), both of which contain chromium ions in two distinct layers. Sr2CrO2Cr2OAs2 was targeted following electron microscopy measurements on a related phase. It crystallizes in the space group P4/mmm and accommodates distorted CrO4As2 octahedra containing Cr2+ and distorted CrO(2)As(4 )octahedra containing Cr3+. In contrast, Sr2CrO3CrAs incorporates Cr3+ in CrO5 square-pyramidal coordination in [Sr2CrO3](+) layers and Cr2+ ions in CrAs(4 )tetrahedra in [CrAs](-) layers and crystallizes in the space group P4/nmm. Powder neutron diffraction data reveal antiferromagnetic ordering in both compounds. In Sr2CrO3CrAs the Cr2+ moments in the [CrAs](-) layers exhibit long-range ordering, while the Cr3+ moments in the [Sr2CrO3](+) layers only exhibit short-range ordering. However, in Sr2CrO2Cr2OAs2, both the Cr(2+ )moments in the CrO4As2 environments and the Cr3+ moments in the CrO2As4 polyhedra are long-range-ordered below 530(10) K. Above this temperature, only the Cr3+ moments are ordered with a Neel temperature slightly in excess of 600 K. A subtle structural change is evident in Sr2CrO2Cr2OAs2 below the magnetic ordering transitions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000841943600001	Publication Date	2022-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.6
	Call Number	UA @ admin @ c:irua:190007			Serial	7215
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	Author	Hadermann, J.; Van Tendeloo, G.; Abakumov, A.M.; Pavlyuk, B.P.; Rozova, M.G.; Antipov, E.V.
	Title	Structural transformation in fluorinated LaACuGaO₅ (A=Ca, Sr) brownmillerites			Type	A1 Journal article
	Year	2000	Publication	International journal of inorganic materials	Abbreviated Journal	Int J Inorg Mater
	Volume	2	Issue	6	Pages	493-502
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000165985400005	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1466-6049;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	13	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:36043			Serial	3265
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	Author	Poppe, R.; Vandemeulebroucke, D.; Neder, R.B.; Hadermann, J.
	Title	Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li_1.2Ni_0.13Mn_0.54Co_0.13O₂			Type	A1 Journal article
	Year	2022	Publication	IUCrJ	Abbreviated Journal	Iucrj
	Volume	9	Issue	5	Pages	695-704
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In contrast to perfectly periodic crystals, materials with short-range order produce diffraction patterns that contain both Bragg reflections and diffuse scattering. To understand the influence of short-range order on material properties, current research focuses increasingly on the analysis of diffuse scattering. This article verifies the possibility to refine the short-range order parameters in submicrometre-sized crystals from diffuse scattering in single-crystal electron diffraction data. The approach was demonstrated on Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>, which is a state-of-the-art cathode material for lithium-ion batteries. The intensity distribution of the 1D diffuse scattering in the electron diffraction patterns of Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>depends on the number of stacking faults and twins in the crystal. A model of the disorder in Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>was developed and both the stacking fault probability and the percentage of the different twins in the crystal were refined using an evolutionary algorithm in<italic>DISCUS</italic>. The approach was applied on reciprocal space sections reconstructed from 3D electron diffraction data since they exhibit less dynamical effects compared with in-zone electron diffraction patterns. A good agreement was achieved between the calculated and the experimental intensity distribution of the diffuse scattering. The short-range order parameters in submicrometre-sized crystals can thus successfully be refined from the diffuse scattering in single-crystal electron diffraction data using an evolutionary algorithm in<italic>DISCUS</italic>.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000852551800018	Publication Date	2022-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-2525	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes	The research leading to these results has received funding from the Research Foundation Flanders, G035619N G040116N ;			Approved	Most recent IF: 3.9
	Call Number	EMAT @ emat @c:irua:190647			Serial	7105
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	Author	Deyneko, D.V.; Morozov, V.A.; Hadermann, J.; Savon, A.E.; Spassky, D.A.; Stefanovich, S.Y.; Belik, A.A.; Lazoryak, B.I.
	Title	A novel red Ca_8.5Pb_0.5Eu(PO₄)₇ phosphor for light emitting diodes application			Type	A1 Journal article
	Year	2015	Publication	Journal of alloys and compounds	Abbreviated Journal	J Alloy Compd
	Volume	647	Issue	647	Pages	965-972
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Ca9-xPbxEu(PO4)(7) (0 <= x <= 1) solid solutions with a whitlockite-type (or beta-Ca-3(PO4)(2)-type) structure (sp.gr. R3c) were prepared by a standard solid-state method in air. Their luminescent properties under near-ultraviolet (n-UV) light were investigated. Excitation spectra of Ca9-xPbxEu(PO4)(7) showed the strongest absorption at about 395 nm, which matches well with commercially available n-UV-emitting GaN-based LED chips. Emission spectra indicated an intense red emission due to the D-5(0) -> F-7(2) transition of Eu3+, with a maximum in the intensity for Ca8.5Pb0.5Eu(PO4)(7). The emission intensity of Ca8.5Pb0.5Eu(PO4)(7) was about 1.8 times higher than that of a Ca9Eu(PO4)(7) phosphor. We suggest that the introduction of Pb2+ is an efficient approach to enhance luminescence properties of such phosphors. We clarified the influence of the Ca2+/Pb2+ substitution on intensities of three bands for the D-5(0) -> F-7(0) transition in excitation spectra of Ca9-xPbxEu(PO4)(7). In addition, we found a reversible first-order phase transition from R3c to R (3) over barc symmetry by second-harmonic generation in the range from 753 K (x = 1) to 846 K (x = 0). (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000361156400135	Publication Date	2015-06-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 3.133; 2015 IF: 2.999
	Call Number	UA @ lucian @ c:irua:128720			Serial	4215
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	Author	Batuk, D.; Batuk, M.; Morozov, V.A.; Meert, K.W.; Smet, P.F.; Poelman, D.; Abakumov, A.M.; Hadermann, J.
	Title	Effect of cation vacancies on the crystal structure and luminescent properties of Ca(0.85-1.5x)Gd(x)Eu(0.1)_(0.05+0.5x)WO(4) (0<x<0.567) scheelite-based red phosphors			Type	A1 Journal article
	Year	2017	Publication	Journal of alloys and compounds	Abbreviated Journal	J Alloy Compd
	Volume	706	Issue	706	Pages	358-369
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The Ca0.85-1.5xGdxEu0.1_0.05-0.5xWO4 (0 < x < 0.567) series of cation-deficient scheelites is investigated to unveil the influence of the cation vacancies on the crystal structure and luminescent properties. The concentration of the vacancies is varied by the heterovalent substitution of Gd3+ for Ca2+, keeping the concentration of the Eu3+ luminescent centers constant in all compounds of the series. The crystal structure of the materials is studied using a combination of transmission electron microscopy and synchrotron X-ray powder diffraction. At low vacancy concentration (x = 0.1, 0.2), cations and cation vacancies are randomly distributed in the structure, and the materials preserve the I41/a symmetry of the parent scheelite structure [x = 0.1: a = 5.25151(1) Å, c = 11.39479(2) Å; x = 0.2: a = 5.25042(1) Å, c = 11.41335(2) Å]. At higher concentration, the cation-vacancy ordering gives rise to incommensurately modulated structures. The x = 0.3 structure has a (3 + 2)D tetragonal symmetry [superspace group I41/a(a,b,0)00(-b,a,0)00, a = 5.24700(1) Å, c = 11.45514(3) Å, q1 = 0.51637(14)a* + 0.80761(13)b, q2 = -0.80761a + 0.51637b]. At x = 0.4, the scheelite basic cell undergoes a monoclinic distortion with the formation of the (3 + 1)D structure [superspace group I2/b(a,b,0)00, a = 5.23757(1) Å, b = 5.25035(1) Å, c = 11.45750(2) Å, g = 90.5120(2) o, q = 0.54206(8)a + 0.79330(8)b*]. In both structures, the antiphase Ca and (Gd,Eu) occupancy modulations indicate that the ordering between the A cations and vacancies also induces partial Ca/(Gd,Eu) cation ordering. Further increase of the Gd3þ content up to x = 0.567 leads to the formation of a monoclinic phase (space group C2/c) with the Eu2/3WO4-type structure. Despite the difference in the cation-vacancy ordering patterns, all materials in the series demonstrate very similar quantum efficiency and luminescence decay lifetimes. However, the difference in the local coordination environment of the A cation species noticeably affects the line width and the multiplet splitting of the 4f6-4f6 transitions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000397997300045	Publication Date	2017-02-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited	2	Open Access	OpenAccess
	Notes	This research was supported by FWO (Flanders Research Foundation, project G039211N). V.A.M. is grateful for financial support of the Russian Foundation for Basic Research (Grant 15-03-07741).We are grateful to the ESRF for granting the beamtime at the ID22 beamline and to Andy Fitch for the support during the experiment.			Approved	Most recent IF: 3.133
	Call Number	EMAT @ emat @ c:irua:142367			Serial	4581
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	Author	Vladimirova, S.A.; Rumyantseva, M.N.; Filatova, D.G.; Chizhov, A.S.; Khmelevsky, N.O.; Konstantinova, E.A.; Kozlovsky, V.F.; Marchevsky, A.V.; Karakulina, O.M.; Hadermann, J.; Gaskov, A.M.
	Title	Cobalt location in p -CoO x / n -SnO 2 nanocomposites: Correlation with gas sensor performances			Type	A1 Journal Article
	Year	2017	Publication	Journal Of Alloys And Compounds	Abbreviated Journal	J Alloy Compd
	Volume	721	Issue		Pages	249-260
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	Nanocomposites CoOx/SnO2 based on tin oxide powders with different crystallinity have been prepared by wet chemical synthesis and characterized in detail by ICP-MS, XPS, EPR, XRD, HAADF-STEM imaging and EDX-STEM mapping. It was shown that cobalt is distributed differently between the bulk and surface of SnO2 nanocrystals, which depends on the crystallinity of the SnO2 matrix. The measurements of gas sensor properties have been carried out during exposure to CO (10 ppm), and H2S (2 ppm) in dry air. The decrease of sensor signal toward CO was attributed to high catalytic activity of Co3O4 leading to oxidation of carbon monoxide entirely on the surface of catalyst particles. The formation of a p-CoOx/n-SnO2 heterojunction results in high sensitivity of nanocomposites in H2S detection. The conductance significantly changed in the presence of H2S, which was attributed to the formation of metallic cobalt sulfide and removal of the p – n junction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000405252400030	Publication Date	2017-06-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited		Open Access	Not_Open_Access
	Notes	This work was supported by ERA-Net.Plus grant N 096 FONSENS. EPR experiments were performed using the facilities of the Collective Use Center at the Moscow State University.			Approved	Most recent IF: 3.133
	Call Number	EMAT @ emat @			Serial	4711
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	Author	Vladimirova, S.A.; Rumyantseva, M.N.; Filatova, D.G.; Chizhov, A.S.; Khmelevsky, N.O.; Konstantinova, E.A.; Kozlovsky, V.F.; Marchevsky, A.V.; Karakulina, O.M.; Hadermann, J.; Gaskov, A.M.
	Title	Cobalt location in p-CoO_xIn-SnO₂ nanocomposites : correlation with gas sensor performances			Type	A1 Journal article
	Year	2017	Publication	Journal of alloys and compounds	Abbreviated Journal	J Alloy Compd
	Volume	721	Issue		Pages	249-260
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Nanocomposites CoOx/SnO2 based on tin oxide powders with different crystallinity have been prepared by wet chemical synthesis and characterized in detail by ICP-MS, XPS, EPR, XRD, HAADF-STEM imaging and EDX-STEM mapping. It was shown that cobalt is distributed differently between the bulk and surface of SnO2 nanocrystals, which depends on the crystallinity of the SnO2 matrix. The measurements of gas sensor properties have been carried out during exposure to CO (10 ppm), and H2S (2 ppm) in dry air. The decrease of sensor signal toward CO was attributed to high catalytic activity of Co3O4 leading to oxidation of carbon monoxide entirely on the surface of catalyst particles. The formation of a p-CoOx/n-SnO2 heterojunction results in high sensitivity of nanocomposites in H2S detection. The conductance significantly changed in the presence of H2S, which was attributed to the formation of metallic cobalt sulfide and removal of the p – n junction. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; ; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited		Open Access	Not_Open_Access: Available from 10.10.2019
	Notes	; This work was supported by ERA-Net.Plus grant N 096 FON-SENS. EPR experiments were performed using the facilities of the Collective Use Center at the Moscow State University. ;			Approved	Most recent IF: 3.133
	Call Number	UA @ lucian @ c:irua:145142			Serial	4714
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