Syntheses,Structures and Band Gaps of KLnSiS_4(Ln=Sm,Yb)  

作　　者：郭胜平 曾卉一 郭国聪 邹建平 徐刚 黄锦顺 

机构地区：[1]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences [2]Graduate School of the Chinese Academy of Sciences

出　　处：《Chinese Journal of Structural Chemistry》2008年第12期1543-1548,共6页结构化学（英文）

基　　金：supported by the NNSFC (20521101);NSF for Distinguished Young Scientist of China (20425104);NSF of Fujian Province (2007J0173);the Fund of Fujian Key Laboratory of Nanomaterials (2006L2005)

摘　　要：Two new quaternary sulfides, KSmSiS4 （1） and KYbSiS4 （2）, have been synthesized by high-temperature solid-state reaction. Single,crystal X-ray diffraction analyses indicate that both compounds crystallize in the space group P21/m, and the crystal data are as follows： a = 6.426（11）, b = 6.582（11）, c = 8.602（15）A, β= 107.90（13）°, Z = 2, V= 346.2（10） A^3, Dc = 3.317 g/cm^3, F（000） = 318,μ（MoKα） = 10.334 mm^-1, the final R = 0.0559 and wR = 0.1370 for 1; and α= 6.3244（10）, b = 6.5552（10）, c = 8.5701（15）A, β= 108.001（13）°, Z = 2, V = 337.91（9） A^3, De= 3.621 g/cm^3, F（000） = 334, μ（MoKα） = 15.737 mm^-1, the final R = 0.0422 and wR = 0.0960 for 2. The KLnSiS4 （Ln = Sm, Yb） structure consists of corrugated ∞^2 [LnSiS4]^- layers which are formed by edge-sharing LnS8 bicapped trigonal prisms and SiS4 tetrahedra. The K^＋ cations are located in the cavities defined by S2 anions between the ∞^2[LnSiS4]^- layers. Band-gap analyses show that compounds 1 and 2 are semiconductors with optical band-gaps of 2.40 and 2.34 eV, respectively.Two new quaternary sulfides, KSmSiS4 （1） and KYbSiS4 （2）, have been synthesized by high-temperature solid-state reaction. Single,crystal X-ray diffraction analyses indicate that both compounds crystallize in the space group P21/m, and the crystal data are as follows： a = 6.426（11）, b = 6.582（11）, c = 8.602（15）A, β= 107.90（13）°, Z = 2, V= 346.2（10） A^3, Dc = 3.317 g/cm^3, F（000） = 318,μ（MoKα） = 10.334 mm^-1, the final R = 0.0559 and wR = 0.1370 for 1; and α= 6.3244（10）, b = 6.5552（10）, c = 8.5701（15）A, β= 108.001（13）°, Z = 2, V = 337.91（9） A^3, De= 3.621 g/cm^3, F（000） = 334, μ（MoKα） = 15.737 mm^-1, the final R = 0.0422 and wR = 0.0960 for 2. The KLnSiS4 （Ln = Sm, Yb） structure consists of corrugated ∞^2 [LnSiS4]^- layers which are formed by edge-sharing LnS8 bicapped trigonal prisms and SiS4 tetrahedra. The K^＋ cations are located in the cavities defined by S2 anions between the ∞^2[LnSiS4]^- layers. Band-gap analyses show that compounds 1 and 2 are semiconductors with optical band-gaps of 2.40 and 2.34 eV, respectively.

关 键 词：CHALCOGENIDE RARE-EARTH solid-state reaction crystal structure band gap 

分 类 号：O611.2[理学—无机化学]