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	A series of lithium rare earth polyphosphates [liln(po(3))(4)] (ln = tb, ho, yb) and their structural, optical, and electronic properties
	Fang, Ming; Cheng, Wen-Dan; Xie, Zhi; Zhang, Hao; Zhao, Dan; Zhang, Wei-Long; Yang, Song-Lin
刊名	Journal of molecular structure
	2008-11-26
卷号	891期号:1-3页码:25-29
关键词	Density functional calculations Uv/vis spectroscopy Rare earths Phosphates
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2008.02.032
通讯作者	Cheng, wen-dan(cwd@ms.fjirsm.ac.cn)
英文摘要	The structural, optical, and electronic properties of a series of lithium rare earth polyphosphates [liln(po(3))(4)][ln = tb(1), ho(2),yb(3)] have been investigated by means of single-crystal x-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional methods. these liln(po(3))4 systems are monoclinic with space group c2/c and z=4. their unit-cell parameters decrease as the ionic radius of ln(3+) decreases (tb(3+) > ho(3+) > yb(3+)). both (po(4))(3-) zig-zag chains and infinite chains formed by the alternate connection of lno(8) polyhedra and lio(4) tetrahedra run parallel to the b-axis in the structure. the energy-band structures, density of states, the chemical bonds, and optical properties have been investigated by density functional methods for liyb(po(3))(4). (c) 2008 elsevier b.v. all rights reserved.
WOS关键词	CRYSTAL-STRUCTURE ; RBPRP4O12 ; CSPRP4O12 ; GROWTH
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000261537800004
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2388493
专题	中国科学院大学
通讯作者	Cheng, Wen-Dan
作者单位	Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
推荐引用方式 GB/T 7714	Fang, Ming,Cheng, Wen-Dan,Xie, Zhi,et al. A series of lithium rare earth polyphosphates [liln(po(3))(4)] (ln = tb, ho, yb) and their structural, optical, and electronic properties[J]. Journal of molecular structure,2008,891(1-3):25-29.
APA	Fang, Ming.,Cheng, Wen-Dan.,Xie, Zhi.,Zhang, Hao.,Zhao, Dan.,...&Yang, Song-Lin.(2008).A series of lithium rare earth polyphosphates [liln(po(3))(4)] (ln = tb, ho, yb) and their structural, optical, and electronic properties.Journal of molecular structure,891(1-3),25-29.
MLA	Fang, Ming,et al."A series of lithium rare earth polyphosphates [liln(po(3))(4)] (ln = tb, ho, yb) and their structural, optical, and electronic properties".Journal of molecular structure 891.1-3(2008):25-29.

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