Crystal Structure of β-La2Mo2O9 from First Principles Calculation
文献类型：期刊论文
| 作者 | HOU ChunJu2; ZHANG Xu1; LIU ChangSong2 ; WANG XianPing2; FANG QianFeng2
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| 刊名 | 中国物理快报：英文版
 |
| 出版日期 | 2008 |
| 卷号 | 025 |
| 关键词 | β-La2Mo2O9 晶体结构 第一性原理计算 结构构成 |
| ISSN号 | 0256-307X |
| 其他题名 | Crystal Structure of β-La2Mo2O9 from First Principles Calculation |
| 英文摘要 | 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. |
| 语种 | 中文 |
| CSCD记录号 | CSCD:3332531 |
| 源URL | [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.Department of Electronic Engineering, Heilongjiang Institute of Technology 2.Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129 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). |
入库方式： OAI收割
来源：合肥物质科学研究院
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