Local molecular structure and thermal expansion coefficient for octahedral Fe3+ center in AlF3 : Fe3+ system

doi:10.1016/j.jallcom.2007.02.047

IMR OpenIR

	Local molecular structure and thermal expansion coefficient for octahedral Fe3+ center in AlF3 : Fe3+ system
	Li, Ju-Fen 1; Kuang, Xiao-Yu 1,2; Mao, Ai-Jie 1; Wang, Hui 1
通讯作者	Kuang, Xiao-Yu(scu_kxy@163.com)
	2008-05-29
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	456 期号:1-2 页码:10-15
摘要	A theoretical method for studying the inter-relation between electronic and molecular structure has been proposed by diagonalizing the complete energy matrices for d(5) configuration ion in a trigonal ligand-field. Based on this method, the local lattice distortion of Fe3+ in AlF3:Fe3+ system (AlF3 is the component of fluoride glasses or is the single crystal) has been studied by considering the second-order and fourth-order EPR parameters D and (a - F), simultaneously. The results indicate that the local lattice structure around octahedral Fe3+ center has an expansion distortion whether AlF3:Fe3+ is the component of fluoride glasses or Fe3+ is doped in the AlF3 single crystal. The expansion distortion may be ascribed to the fact that the radius of Fe3+ ion is larger than that of Al3+ ion, and the Fe3+ ion will push the fluoride ligand outwards, respectively. Furthermore, the thermal expansion coefficient of Fe3+ in the single crystal AlF3:Fe3+ depending on the temperature are reported and some characteristics of it are also analyzed. (C) 2007 Published by Elsevier B.V.
关键词	AlF3 : Fe3+ system local lattice structure distortion EPR spectrum ligand-fields theory thermal expansion coefficient
DOI	10.1016/j.jallcom.2007.02.047
收录类别	SCI
语种	英语
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:000255510900004
出版者	ELSEVIER SCIENCE SA
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/93892
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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Li, Ju-Fen,Kuang, Xiao-Yu,Mao, Ai-Jie,et al. Local molecular structure and thermal expansion coefficient for octahedral Fe3+ center in AlF3 : Fe3+ system[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2008,456(1-2):10-15.
APA	Li, Ju-Fen,Kuang, Xiao-Yu,Mao, Ai-Jie,&Wang, Hui.(2008).Local molecular structure and thermal expansion coefficient for octahedral Fe3+ center in AlF3 : Fe3+ system.JOURNAL OF ALLOYS AND COMPOUNDS,456(1-2),10-15.
MLA	Li, Ju-Fen,et al."Local molecular structure and thermal expansion coefficient for octahedral Fe3+ center in AlF3 : Fe3+ system".JOURNAL OF ALLOYS AND COMPOUNDS 456.1-2(2008):10-15.