Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal
文献类型：期刊论文
| 作者 | Wang, Huai-Qian1; Kuang, Xiao-Yu1,2; Li, Hui-Fang1; Mao, Ai-Jie1 |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2009-01-22 |
| 卷号 | 468期号:1-2页码:1-6 |
| 关键词 | Local structure Complete energy matrices EPR theory X-ray diffraction experiment NiSiF6 center dot 6H(2)O crystal |
| ISSN号 | 0925-8388 |
| DOI | 10.1016/j.jallcom.2007.12.074 |
| 通讯作者 | Kuang, Xiao-Yu(scu_whq@163.com) |
| 英文摘要 | The local structure for NiSiF6 center dot 6H(2)O crystal has been investigated by diagonalizing the complete energy matrices, By simulating the EPR and optical spectra, the local structure parameter theta(0) = 54.8901 is determined at room temperature and is different from theta(0)' = 55.0899 obtained by X-ray diffraction experiment, suggesting that: (i) the H+ ions lead to a deviation of the equivalent position of effective charge of H2O molecule from O-2 ion, (ii) the neighboring [siF(6)](2) octahedral clusters lead to a deflection of the H2O molecules towards them. The deviation angle Delta theta(0) = -0.1999 is reported for file first time. Furthermore, the local structure NiSiF6 center dot 6H(2)O crystal has been determined it 4.2 and 77 K. (c) 2007 Elsevier B.V. All rights reserved. |
| 资助项目 | National Natural Science Foundation of China[10774103] ; Doctoral Education Fund of Education Ministry of China[20050610011] |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000263080000010 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | National Natural Science Foundation of China ; Doctoral Education Fund of Education Ministry of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/96424]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Kuang, Xiao-Yu |
| 作者单位 | 1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Huai-Qian,Kuang, Xiao-Yu,Li, Hui-Fang,et al. Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2009,468(1-2):1-6. |
| APA | Wang, Huai-Qian,Kuang, Xiao-Yu,Li, Hui-Fang,&Mao, Ai-Jie.(2009).Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal.JOURNAL OF ALLOYS AND COMPOUNDS,468(1-2),1-6. |
| MLA | Wang, Huai-Qian,et al."Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal".JOURNAL OF ALLOYS AND COMPOUNDS 468.1-2(2009):1-6. |
入库方式： OAI收割
来源：金属研究所
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