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Takanori Itoha, 
, 
, Yuuki Nishidaa, Aya Tomitaa, Yoshinori Fujiea, Naoto Kitamurab, Yasushi Idemotob, Keiichi Osakac, Ichiro Hirosawac and Naoki Igawad
aAGC Seimichemical Co., Ltd. Sustainable Energy Materials R&D Div., 3-2-10 Chigasaki, Chigasaki 253-8585, Japan
bDepartment of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda 278-8510, Japan
cJapan Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, 679-5198, Japan
dQuantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan
by T. Kimura.
Available online 25 October 2008.
Abstract
The crystal structure and charge density of (Ba0.5Sr0.5)(Co0.8Fe0.2)O2.33, a promising cathode material for solid oxide fuel cells with lower operating temperatures, were investigated by the Rietveld refinement method and the maximum entropy method (MEM) using neutron and synchrotron X-ray diffraction data. The crystal structure of (Ba0.5Sr0.5)(Co0.8Fe0.2)O2.33 was refined by using the orthorhombic Pnma space group and the split atom model to cation sites. The occupancy of O1 (4c) and O2 (8d) sites are 0.59 and 0.87, respectively. From the MEM analysis, we found that (Ba0.5Sr0.5)(Co0.8Fe0.2)O2.33 possessed both covalent and ionic bonds.
Keywords: A. Perovskite oxide; C. Crystal structure and symmetry; E. Rietveld refinement; E. Maximum entropy method
PACS classification codes: 61.10.Nz; 61.12.Ld; 61.66.Fn
