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Citation: Wei-Long ZHANG, Zhen-Gang GUO, Da-Gui CHEN, Jian-Gang HE, Hao ZHANG, Xiao-Yan LI. A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs2Ga4(P2O7)2(P4O13)[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 329-339. doi: 10.14102/j.cnki.0254–5861.2011–2394 shu

A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs2Ga4(P2O7)2(P4O13)

  • a.

    Organic Optoelectronics Engineering Research Center of Fujian's Universities, College of Electronics and Information Science, Fujian Jiangxia University, Fuzhou 350108, China

  • b.

    State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

  • c.

    Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States

  • Corresponding author: Wei-Long ZHANG, zhangwlph@hotmail.com
  • Received Date: 4 April 2019
    Accepted Date: 25 June 2019

    Fund Project: the National Natural Science Foundation of China 21101156the State Key Laboratory of Structure Chemistry 20150016Fujian Province Natural Science Foundation for Youths 2016J05109Fujian Education Department JK2015056the founding from Fujian Jiangxia University JXZ2016002

Figures(6)

  • A new mixed metal phosphate of Cs2Ga4P8O27, which also can be written as Cs2Ga4(P2O7)2(P4O13), 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(P4O13)}n and {Ga2(P2O7)2}n2n- 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 Ga3+ 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 (P4O13) and two (P2O7) with different symmetries. The density functional theory calculations indicate that Cs2Ga4P8O27 is a direct band gap insulator with flat valence and dispersive conduction bands and a band gap of 4.13 eV.
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