| An Orthorhombic Polymorph of Lanthanum Ultraphosphate LaP_5O_（14）：Synthesis, Structure and Density Functional Study |
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| 引用本文： | 朱静,陈晖,王毓德,张硕,程文旦,管洪涛.An Orthorhombic Polymorph of Lanthanum Ultraphosphate LaP_5O_（14）：Synthesis, Structure and Density Functional Study[J].结构化学,2011,30(5):648-653. |
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| 作者姓名： | 朱静 陈晖 王毓德 张硕 程文旦 管洪涛 |
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| 作者单位： | Department of Material Science and Engineering;Yunnan University;State Key Laboratory of Structural Chemistry;Fujian Institute of Research on the Structure of Matter;Chinese Academy of Sciences; |
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| 基金项目： | Supported by the NNSFC (No. 20901066),Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province; the Education Science Foundation of Yunnan Province (No. 09Y0032) |
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| 摘 要： | An orthorhombic polymorph of lanthanum ultraphosphate, LaP5O14, was firstly synthesized by the high temperature solid-state reaction and structurally characterized by single-crystal X-ray diffraction technique. It crystallizes in the orthorhombic Pmna space group with a=13.155(3), b=8.816(2), c=9.115(2) , V=1057.1(4) 3 and Z=4. The structure features (P5O14)3-anionic ribbons linked with neighboring LaO8 polyhedra. The title solid-state compound is an insulator. Theoretically calculated energy band structure, density of states (DOS), and optical response function by density function theory (DFT) for LaP5O14 were also performed.
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| 关 键 词： | 能带结构 正交晶系 反应合成 密度泛函理论 变形 密度函数理论 镧 衍射技术 |
An Orthorhombic Polymorph of Lanthanum Ultraphosphate LaP_5O_(14):Synthesis, Structure and Density Functional Study |
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| ZHU Jing,CHEN Hui,WANG Yu-De,ZHANG Shuo,CHENG Wen-Dan,GUAN Hong-Tao.An Orthorhombic Polymorph of Lanthanum Ultraphosphate LaP_5O_(14):Synthesis, Structure and Density Functional Study[J].Chinese Journal of Structural Chemistry,2011,30(5):648-653. |
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| Authors: | ZHU Jing CHEN Hui WANG Yu-De ZHANG Shuo CHENG Wen-Dan GUAN Hong-Tao |
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| Abstract: | T An orthorhombic polymorph of lanthanum ultraphosphate, LaP<,5>O<,14>, was firstly synthesized by the high temperature solid-state reaction and structurally characterized by single-crystal X-ray diffraction technique. It crystallizes in the orthorhombic Pinna space group with a = 13.155(3), b = 8.816(2), c = 9.115(2)(A), V = 1057.1(4)(A)<,3> and Z = 4. The structure features (P<,5>O<,14>)<'3-> anionic ribbons linked with neighboring LaO<,8> polyhedra. The title solid-state compound is an insulator. Theoretically calculated energy band structure, density of states(DOS), and optical response function by density function theory(DFT)for LaP<,5>O<,14> were also performed. |
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| Keywords: | ultraphosphate structure energy band |
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