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

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	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
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	468 期号:1-2 页码:40914
摘要	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.
部门归属	[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
关键词	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
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32353
专题	中国科学院金属研究所
推荐引用方式 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.