Syntheses and Structures of Alkali Metal Rare Earth Polyphosphates CsLn(PO_3)_4 (Ln = La,Ce)  

作　　者：朱静 程文旦 张浩 吴东升 赵丹 

机构地区：[1]Department of Material Science and Engineering, Yunnan University [2]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences

出　　处：《Chinese Journal of Structural Chemistry》2008年第4期471-476,共6页结构化学（英文）

基　　金：Supported by the Foundation of Yunnan University (No. 2007Q013B);National Basic Research Program of China (No. 2004CB720605);Foundation of State Key Laboratory of Structural Chemistry (No. 060007)

摘　　要：Alkali metal-rare earth polyphosphates, CsLn（PO3）4 （Ln = La, Ce）, were synthesized by the high temperature solution reaction and studied by single-crystal X-ray diffraction technique. They crystallize in the monoclinic space group P21 （Z = 2） and feature infinite PO4 spiral chains linked with neighboring CsO10 and LnO8 polyhedra. In addition, theoretically calculated energy band structure and density of states （DOS） by the density functional theory （DFT） predict that the solid-state compound CsLa（PO3）4 possesses insulative character.Alkali metal-rare earth polyphosphates, CsLn（PO3）4 （Ln = La, Ce）, were synthesized by the high temperature solution reaction and studied by single-crystal X-ray diffraction technique. They crystallize in the monoclinic space group P21 （Z = 2） and feature infinite PO4 spiral chains linked with neighboring CsO10 and LnO8 polyhedra. In addition, theoretically calculated energy band structure and density of states （DOS） by the density functional theory （DFT） predict that the solid-state compound CsLa（PO3）4 possesses insulative character.

关 键 词：inorganic compounds X-ray diffraction crystal structure density of states 

分 类 号：O614.33[理学—无机化学]