Crystal Structure of β-La2Mo2O9 from First Principles Calculation

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	Crystal Structure of β-La2Mo2O9 from First Principles Calculation
其他题名	Crystal Structure of β-La2Mo2O9 from First Principles Calculation
	HOU ChunJu 1; ZHANG Xu 2; LIU ChangSong1 ; WANG XianPing1 ; FANG QianFeng1
	2008
发表期刊	中国物理快报：英文版
ISSN	0256-307X
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.
其他摘要	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.
关键词	β-La2Mo2O9 晶体结构第一性原理计算结构构成
收录类别	CSCD
语种	中文
CSCD记录号	CSCD:3332531
引用统计	被引频次：1[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/46991
专题	中国科学院合肥物质科学研究院
作者单位	1.Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129 2.Department of Electronic Engineering, Heilongjiang Institute of Technology 3.Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129 4.Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129 5.Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129
推荐引用方式 GB/T 7714	HOU ChunJu,ZHANG Xu,LIU ChangSong,et al. Crystal Structure of β-La2Mo2O9 from First Principles Calculation[J]. 中国物理快报：英文版,2008,025.
APA	HOU ChunJu,ZHANG Xu,LIU ChangSong,WANG XianPing,&FANG QianFeng.(2008).Crystal Structure of β-La2Mo2O9 from First Principles Calculation.中国物理快报：英文版,025.
MLA	HOU ChunJu,et al."Crystal Structure of β-La2Mo2O9 from First Principles Calculation".中国物理快报：英文版 025(2008).