A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs2Ga4(P2O7)2(P4O(13))  

作　　者：ZHANG Wei-Long GUO Zhen-Gang CHEN Da-Gui HE Jian-Gang ZHANG Hao LI Xiao-Yan 张炜龙;郭振刚;陈达贵;和建刚;张浩;李小燕(Organic Optoelectronics Engineering Research Center of Fujian's Universities,College of Electronics and Information Science,Fujian Jiangxia University,Fuzhou 350108,China;State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China;Department of Materials Science and Engineering,Northwestern University,Evanston,Illinois 60208,United States)

机构地区：[1]Organic Optoelectronics Engineering Research Center of Fujian's Universities,College of Electronics and Information Science,Fujian Jiangxia University,Fuzhou 350108,China [2]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China [3]Department of Materials Science and Engineering,Northwestern University,Evanston,Illinois 60208,United States

出　　处：《Chinese Journal of Structural Chemistry》2020年第2期329-339,187,共12页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China(No.21101156);the State Key Laboratory of Structure Chemistry(No.20150016);Outstanding youth of colleges and universities of Department of Education,Fujian Province Natural Science Foundation for Youths(No.2016J05109);Fujian Education Department(No.JK2015056);the founding from Fujian Jiangxia University(JXZ2016002)。

摘　　要：A new mixed metal phosphate of Cs2Ga4P8O(27), which also can be written as Cs2Ga4(P2O7)2(P4O(13)), was synthesized by high temperature solid state syntheses and structurally characterized by X-ray single-crystal diffraction for the first time. The title compound crystallizes in monoclinic system with space group P21/c(No.14), and features a 3D framework which can be considered as alternating layers of {Ga2(P4O(13))}n and {Ga2(P2O7)2}n^(2n-) parallel to the bc plane further connected by Ga-O-P linkages, where Cs^+ cations are located in the free space between two adjacent layers to charge the valence. The Ga^(3+) cations in the compound contain two kinds of coordination models(4 and 6). Furthermore, the title compound coexists of two phospho-ric anionic groups which are non-condensed horseshoe-shaped(P4O(13)) and two(P2O7) with different symmetries. The density functional theory calculations indicate that Cs2Ga4P8O(27) is a direct band gap insulator with flat valence and dispersive conduction bands and a band gap of 4.13 eV.

关 键 词：solid-state SYNTHESES MIXED METAL PHOSPHATES crystal structure phosphoric ANIONIC groups horseshoe-shaped coordination model 

分 类 号：TQ126.35[化学工程—无机化工]