Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal

doi:10.1016/j.jallcom.2007.12.074

IMR OpenIR

	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-Qian 1; Kuang, Xiao-Yu 1,2; Li, Hui-Fang 1; Mao, Ai-Jie 1
通讯作者	Kuang, Xiao-Yu(scu_whq@163.com)
	2009-01-22
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	468 期号:1-2 页码:1-6
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.
关键词	Local structure Complete energy matrices EPR theory X-ray diffraction experiment NiSiF6 center dot 6H(2)O crystal
资助者	National Natural Science Foundation of China ; Doctoral Education Fund of Education Ministry of China
DOI	10.1016/j.jallcom.2007.12.074
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000263080000010
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/96425
专题	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.