【摘 要】
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Arrangements of 0 ions in β-La2Mo2O9 are studied by first principles calculation with two different calculation schemes. All final structure configurations con
【机 构】
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Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences,P
论文部分内容阅读
Arrangements of 0 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 LaO7polyhedra. 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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