| Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal | |
| Wang, Huai-Qian1; Kuang, Xiao-Yu1,2; Li, Hui-Fang1; Mao, Ai-Jie1 | |
| Corresponding Author | Kuang, Xiao-Yu(scu_whq@163.com) |
| 2009-01-22 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 468Issue:1-2Pages:1-6 |
| Abstract | 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. |
| Keyword | Local structure Complete energy matrices EPR theory X-ray diffraction experiment NiSiF6 center dot 6H(2)O crystal |
| Funding Organization | National Natural Science Foundation of China ; Doctoral Education Fund of Education Ministry of China |
| DOI | 10.1016/j.jallcom.2007.12.074 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[10774103] ; Doctoral Education Fund of Education Ministry of China[20050610011] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000263080000010 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/96425 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Kuang, Xiao-Yu |
| Affiliation | 1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| Recommended Citation 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. |
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