| Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF(6)center dot 6H(2)O crystal | |
| H. Q. Wang; X. Y. Kuang; H. F. Li; A. J. Mao | |
| 2009 | |
| Source Publication | Journal of Alloys and Compounds
 |
| ISSN | 0925-8388 |
| Volume | 468Issue:1-2Pages:40914 |
| Abstract | The local structure for NiSiF(6)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 H(2)O molecule from O(2) ion, (ii) the neighboring [siF(6)](2) octahedral clusters lead to a deflection of the H(2)O molecules towards them. The deviation angle Delta theta(0) = -0.1999 is reported for file first time. Furthermore, the local structure NiSiF(6)center dot 6H(2)O crystal has been determined it 4.2 and 77 K. (c) 2007 Elsevier B.V. All rights reserved. |
| description.department | [wang, huai-qian; kuang, xiao-yu; li, hui-fang; mao, ai-jie] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;kxy@163.com scu_whq@163.com |
| Keyword | Local Structure Complete Energy Matrices Epr Theory X-ray Diffraction Experiment Nisif(6)Center Dot 6h(2)o Crystal Electron-paramagnetic-resonance Nickel Fluosilicate Magnetic-resonance Optical Absorption Field Pressure Cobalt Fe-3++ Zinc Ion |
| URL | 查看原文 |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/32353 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | H. Q. Wang,X. Y. Kuang,H. F. Li,et al. Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF(6)center dot 6H(2)O crystal[J]. Journal of Alloys and Compounds,2009,468(1-2):40914. |
| APA | H. Q. Wang,X. Y. Kuang,H. F. Li,&A. J. Mao.(2009).Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF(6)center dot 6H(2)O crystal.Journal of Alloys and Compounds,468(1-2),40914. |
| MLA | H. Q. Wang,et al."Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF(6)center dot 6H(2)O crystal".Journal of Alloys and Compounds 468.1-2(2009):40914. |
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