| A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs2Ga4(P2O7)2(P4O(13)) |
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| 作者姓名： | 张炜龙 郭振刚 陈达贵 和建刚 张浩 李小燕 |
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| 作者单位： | Organic Optoelectronics Engineering Research Center of Fujian's Universities;State Key Laboratory of Structural Chemistry;Department of Materials Science and Engineering |
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| 基金项目： | 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)。 |
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| 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}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(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.
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| 关 键 词： | SOLID-STATE syntheses MIXED METAL PHOSPHATES crystal structure phosphoric ANIONIC groups horseshoe-shaped coordination model |
A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs_2Ga_4(P_2O_7)_2(P_4O_(13)) |
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| ZHANG Wei-Long,GUO Zhen-Gang,CHEN Da-Gui,HE Jian-Gang,ZHANG Hao,LI Xiao-Yan.A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs2Ga4(P2O7)2(P4O(13))[J].Chinese Journal of Structural Chemistry,2020,39(2):329-339. |
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| Authors: | ZHANG Wei-Long GUO Zhen-Gang CHEN Da-Gui HE Jian-Gang ZHANG Hao LI Xiao-Yan |
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| Institution: | 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;Organic Optoelectronics Engineering Research Center of Fujian's Universities, College of Electronics and Information Science, Fujian Jiangxia University, Fuzhou 350108, China;Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States |
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| Abstract: | A new mixed metal phosphate of Cs_2Ga_4P_8O_(27), which also can be written as Cs_2Ga_4(P_2O_7)_2(P_4O_(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 P2_1/c(No.14), and features a 3D framework which can be considered as alternating layers of {Ga2(P_4O_(13))}_n and {Ga_2(P_2O_7)_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(P_4O_(13)) and two(P_2O_7) with different symmetries. The density functional theory calculations indicate that Cs_2Ga_4P_8O_(27) 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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