文摘
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Arrangements of O ions in β-La_2 Mo_2 O_9, are studied by first principles calculation with two different calculation schemes. All final structure configurations consist of MoO_4-tetrahedra, MoO_5-hexahedra, LaOg and LaO_7 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 P2_13 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures. |
来源
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Chinese Physics Letters
,2008,25(9):3342-3345 【核心库】
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DOI
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10.1088/0256-307x/25/9/066
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关键词
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Crystal Structure
;
β-La_2Mo_2O_9
;
First Principles Calculation
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地址
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1.
Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129, Key Laboratory of Materials Physics, Hefei, 230031
2.
Department of Electronic Engineering, Heilongjiang Institute of Technology, Harbin, 150080
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语种
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英文 |
文献类型
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研究性论文 |
ISSN
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0256-307X |
学科
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物理学 |
基金
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国家自然科学基金
;
安徽省自然科学基金
;
Center for Computationa Science, Hefie Institutes of Physical Sciences
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文献收藏号
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CSCD:3332531
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