Crystal Structure of β-La2Mo2O9 from First Principles Calculation
HOU Chun-Ju1, ZHANG Xu2, LIU Chang-Song1, WANG Xian-Ping1, FANG Qian-Feng1
1Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129, Hefei 2300312Department of Electronic Engineering, Heilongjiang Institute of Technology, Harbin 150080
Crystal Structure of β-La2Mo2O9 from First Principles Calculation
HOU Chun-Ju1, ZHANG Xu2, LIU Chang-Song1, WANG Xian-Ping1, FANG Qian-Feng1
1Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129, Hefei 2300312Department of Electronic Engineering, Heilongjiang Institute of Technology, Harbin 150080
摘要Arrangements of O ions in β-La2Mo2O9 are studied by first principles calculation with two different calculation schemes. All final structure configurations consist of MoO4-tetrahedra, MoO5-hexahedra, LaO8 and LaO7 polyhedra. Molybdenum polyhedra are isolated from each other, lanthanum polyhedra are connected together by sharing O ions. The occupancies of three crystallographic distinct O sites O(1), O(2) and O(3) are 100%, 91.7% and 25%, respectively, consistent with experiments. All configurations are related to each other by one of 12 symmetry operations of P213 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures.
Abstract：Arrangements of O ions in β-La2Mo2O9 are studied by first principles calculation with two different calculation schemes. All final structure configurations consist of MoO4-tetrahedra, MoO5-hexahedra, LaO8 and LaO7 polyhedra. Molybdenum polyhedra are isolated from each other, lanthanum polyhedra are connected together by sharing O ions. The occupancies of three crystallographic distinct O sites O(1), O(2) and O(3) are 100%, 91.7% and 25%, respectively, consistent with experiments. All configurations are related to each other by one of 12 symmetry operations of P213 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures.
HOU Chun-Ju;ZHANG Xu;LIU Chang-Song;WANG Xian-Ping;FANGQian-Feng. Crystal Structure of β-La2Mo2O9 from First Principles Calculation[J]. 中国物理快报, 2008, 25(9): 3342-3345.
HOU Chun-Ju, ZHANG Xu, LIU Chang-Song, WANG Xian-Ping, FANGQian-Feng. Crystal Structure of β-La2Mo2O9 from First Principles Calculation. Chin. Phys. Lett., 2008, 25(9): 3342-3345.
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2008, Vol. 25 
