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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 |
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HOU Chun-Ju, ZHANG Xu, LIU Chang-Song et al 2008 Chin. Phys. Lett. 25 3342-3345 |
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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.
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| Keywords:
61.50.Ah
66.30.Hs
61.72.Ji
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Received: 04 March 2008
Published: 29 August 2008
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