| Crystal Structure, Energy Band and Optical Properties of Phosphate In（PO3）3 |
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| 引用本文： | KAN Zi-Guia,b CHENG Wen-Dana? WU Dong-Shenga ZHANG Haoa GONG Ya-Jinga ZHU Jinga TONG Hua-Nana a.Crystal Structure, Energy Band and Optical Properties of Phosphate In（PO3）3[J].结构化学,2005,24(12):1468-1475. |
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| 作者姓名： | KAN Zi-Guia b CHENG Wen-Dana? WU Dong-Shenga ZHANG Haoa GONG Ya-Jinga ZHU Jinga TONG Hua-Nana a |
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| 作者单位： | KAN Zi-Guia，b CHENG Wen-Dana? WU Dong-Shenga ZHANG Haoa GONG Ya-Jinga ZHU Jinga TONG Hua-Nana a(State Key Laboratory of Structural Chemistry，Fujian Institute of Research on the Structure of Matter，The Chinese Academy of Sciences，Fuzhou，Fujian 350002，China) b(Graduate School of the Chinese Academy of Sciences，Beijing 100039，China) |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No. 90201015), Natural Science Foundation of Fujian Province (No. E0210028, and No. 2002F010) and State Key Laboratory of Structural Chemistry (No. 030060) |
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| 摘 要： | 1 INTRODUCTION stand the chemical bonding properties and electronic origins of optical transition for solid In(PO3)3, the During the past decades, many indium phosphates crystal energy band and optical response functions have been reported and researched on their conduc- are also calculated. tivity anisotropy, band structure and optical proper- ties1, . However, to our current knowledge, the com- 2] 2 EXPERIMENTALAND pounds containing alkaline-earth metals are rarely COMPUTATIO…
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| 关 键 词： | 铟 光学性质 晶体结构 能量 |
Crystal Structure, Energy Band and Optical Properties of Phosphate In(PO3)3 |
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| KAN Zi-Gui,CHENG Wen-Dan,WU Dong-Sheng,ZHANG Hao,GONG Ya-Jing,ZHU Jing,TONG Hua-Nan.Crystal Structure, Energy Band and Optical Properties of Phosphate In(PO3)3[J].Chinese Journal of Structural Chemistry,2005,24(12):1468-1475. |
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| Authors: | KAN Zi-Gui CHENG Wen-Dan WU Dong-Sheng ZHANG Hao GONG Ya-Jing ZHU Jing TONG Hua-Nan |
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| Institution: | 1. State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences,Fuzhou,Fujian 350002,China;Graduate School of the Chinese Academy of Sciences,Beijing 100039,China
2. State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences,Fuzhou,Fujian 350002,China |
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| Abstract: | The crystal of the title compound (InP3O9, Mr = 351.73) has been prepared and structurally determined by X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group Cc with a = 13.545(6), b = 19.603(7), c = 9.672(4)(A), β = 127.196(4)°, V = 2045.6(14)(A)3 and Z = 12. The compound, with a three-fold superstructure, has two kinds of infinite chains of PO4 tetrahedra along the c axis. The absorption and luminescence spectra of In(PO3)3 powder have been measured. The calculated results of crystal energy band structure by DFT indicate that the solid state is kind of insulator. What is more, the bonding and optical properties were also investigated with the CASTEP code. |
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| Keywords: | crystal structure energy band optical properties |
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