Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy

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	Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy
	Xia, ZG ; Molokeev, MS ; Oreshonkov, AS ; Atuchin, VV ; Liu, RS ; Dong, C
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2014
卷号	16 期号:13 页码:5952
ISSN号	1463-9076
通讯作者	Xia, ZG (reprint author), China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China.
中文摘要	We present a combined structural analysis on the powder of the Ca2Al3O6F phase using X-ray diffraction (XRD) and Raman spectroscopy techniques. The crystal structure of Ca2Al3O6F has been refined in the rhombohedral system, R% 3 space group, a = 17.3237(7) angstrom, c = 7.00017(4) angstrom, V = 1819.38(2) angstrom(3), Z = 6. The Ca2Al3O6F phase consists of almost ideal AlO4 tetrahedrons linked through corners, Ca2+ ions in voids, and F ions disordered over 6 sites around the Ca2+ ion. The two different Ca sites have also been verified by the photoluminescence spectrum and decay curves using Eu2+ as the probe ion substituted onto the Ca2+ sites. A lattice dynamics simulation based on the simplified version of the Born-Karman potential model has been produced. Calculated Raman phonon modes agree qualitatively well with the experimental data. The calculations show that the strong line at 538 cm(-1) (Ag) corresponds to the vibrational mode of a six-membered AlO4 tetrahedrons ring, and the line at 572 cm(-1) (Ag) corresponds to the full symmetric vibration of fluorine atoms in the ab crystal plane.
资助信息	National Natural Science Foundations of China [51002146, 51272242]; Natural Science Foundations of Beijing [2132050]; Program for New Century Excellent Talents in University of Ministry of Education of China [NCET-12-0950]; Beijing Nova Program [Z131103000413047]; Beijing Youth Excellent Talent Program [YETP0635]; SB RAS [28.13]; National Science Council of Taiwan [NSC 101-2113-M-002-014-MY3]
语种	英语
公开日期	2015-04-14
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/59450]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Xia, ZG,Molokeev, MS,Oreshonkov, AS,et al. Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(13):5952.
APA	Xia, ZG,Molokeev, MS,Oreshonkov, AS,Atuchin, VV,Liu, RS,&Dong, C.(2014).Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(13),5952.
MLA	Xia, ZG,et al."Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.13(2014):5952.