Syntheses, characterization and theoretical studies of three apatite-type phosphates MPb4(PO4)(3) (M = K, Rb, Cs)
Abudoureheman, M (Abudoureheman, Maierhaba)1; Han, SJ (Han, Shujuan)1; Dong, XY (Dong, Xiaoyu)1; Lei, BH (Lei, Bing-Hua)1; Wang, Y (Wang, Ying)1; Yang, ZH (Yang, Zhihua)1; Long, XF (Long, Xifa)1; Pan, SL (Pan, Shilie)1
2017
发表期刊JOURNAL OF ALLOYS AND COMPOUNDS
卷号690期号:1页码:330-336
摘要

Three phosphates MPb4(PO4)(3) (M = K, Rb, Cs) have been synthesized by the high temperature melt method. The single-crystal X-ray structural analyses reveal that all of them belong to apatite-type phases and crystallize in the same space group, P6(3)/m (no. 176). They exhibit a three dimensional (3D) structure that is composed of two kinds of channels constructed by [Pb(1)O-6] and (PO4]. And the [Pb(2)vertical bar K(1)] [Pb(2)vertical bar Rb(1)1, [Pb(2)vertical bar Cs(1)]) atoms are located in the small channels. Detailed structural comparison indicates that the cations effect on the framework geometry is less obvious among the title compounds and the reported lead apatite-type phosphates, however, although MPb4(PO4)(3) (M = K, Rb, Cs) have the similar stoichiometry with MM'(4)(BO3)(3), the different coordination of the B and P atoms, as well as the cations effect make MPb4(PO4)(3) and MM'(4)(BO3)(3) crystallize in various space groups. The IR spectra were used to verify the validity of their structure. The TG-DSC analysis results indicate that KPb4(PO4)(3) and RbPb4(PO4)(3) melt congruently. The UV-Vis-NIR diffuse reflectance spectra indicate that they have no obvious absorption from 300 to 2500 nm. Optical properties as well as band structure calculations have been also performed based on density functional theory methods.

关键词Apatite-type Phosphates Borates Substitution Dft Methods
DOI10.1016/j.jallcom.2016.08.115
收录类别SCI
WOS记录号WOS:000385901300044
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4918
专题中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
通讯作者Han, SJ (Han, Shujuan); Long, XF (Long, Xifa); Pan, SL (Pan, Shilie)
作者单位1.Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, 4071 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Abudoureheman, M ,Han, SJ ,Dong, XY ,et al. Syntheses, characterization and theoretical studies of three apatite-type phosphates MPb4(PO4)(3) (M = K, Rb, Cs)[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2017,690(1):330-336.
APA Abudoureheman, M .,Han, SJ .,Dong, XY .,Lei, BH .,Wang, Y .,...&Pan, SL .(2017).Syntheses, characterization and theoretical studies of three apatite-type phosphates MPb4(PO4)(3) (M = K, Rb, Cs).JOURNAL OF ALLOYS AND COMPOUNDS,690(1),330-336.
MLA Abudoureheman, M ,et al."Syntheses, characterization and theoretical studies of three apatite-type phosphates MPb4(PO4)(3) (M = K, Rb, Cs)".JOURNAL OF ALLOYS AND COMPOUNDS 690.1(2017):330-336.
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