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Author Tsirlin, A.A.; Abakumov, A.M.; Van Tendeloo, G.; Rosner, H. url  doi
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  Title Interplay of atomic displacement in the quantum magnet (CuCI)LaNb2O7 Type A1 Journal article
  Year (down) 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 82 Issue 5 Pages 054107,1-054107,12  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We report on the crystal structure of the quantum magnet CuClLaNb2O7 that was controversially described with respect to its structural organization and magnetic behavior. Using high-resolution synchrotron powder x-ray diffraction, electron diffraction, transmission electron microscopy, and band-structure calculations, we solve the room-temperature structure of this compound -CuClLaNb2O7 and find two high-temperature polymorphs. The -CuClLaNb2O7 phase, stable above 640 K, is tetragonal with asub=3.889 Å, csub =11.738 Å, and the space group P4/mmm. In the -CuClLaNb2O7 structure, the Cu and Cl atoms are randomly displaced from the special positions along the 100 directions. The phase asub2asubcsub, space group Pbmm and the phase 2asub2asubcsub, space group Pbam are stable between 640 K and 500 K and below 500 K, respectively. The structural changes at 500 and 640 K are identified as order-disorder phase transitions. The displacement of the Cl atoms is frozen upon the → transformation while a cooperative tilting of the NbO6 octahedra in the phase further eliminates the disorder of the Cu atoms. The low-temperature -CuClLaNb2O7 structure thus combines the two types of the atomic displacements that interfere due to the bonding between the Cu atoms and the apical oxygens of the NbO6 octahedra. The precise structural information resolves the controversy between the previous computation-based models and provides the long-sought input for understanding CuClLaNb2O7 and related compounds with unusual magnetic properties.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000280849400001 Publication Date 2010-08-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 13 Open Access  
  Notes Approved Most recent IF: 3.836; 2010 IF: 3.774  
  Call Number UA @ lucian @ c:irua:83991 Serial 1706  
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