Ba13(BS3)6(SnS6):Synthesis,Crystal Structure,Electronic Structure,and Optical Property  

作　　者：MUHAMMAD Ali Khan 王金秋 刘鹏飞 陈玲 黎艳艳 

机构地区：[1]Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences [2]University of Chinese Academy of Sciences

出　　处：《Chinese Journal of Structural Chemistry》2017年第2期204-210,共7页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(21233009,21225104,91422303,21301175 and 21171168)

摘　　要：A new zero-dimensional（0D） thioborate compound Ba（13）（BS3）6（SnS6）, the first one in the AE/B/Sn/Q（AE=alkali-earth metals; Q=S, Se, Te） family, has been synthesized by conventional high-temperature solid-state reaction. It crystallizes in the trigonal space group of R3（No. 148） with a=b=21.4634（6） , c=8.3653（5） , V=3337.4（2） 3, Z=3, Mr=2738.41, Dc=4.088 g/cm3, μ=12.977 mm（-1）, F（000）=3576, the final R=0.0208 and w R=0.0505 with I 〉 2σ（I）, 3.28〈θ〈27.49°, w=1/[σ2（Fo2） ＋（0.0253P）2 ＋ 0.0000P], where P =（Fo2 ＋ 2Fc2）/3, S=1.051,（Δρ）max=0.639 and（Δρ）min=–1.195 e/3. The structure is constructed by discrete [BS3]（3–） trigonal planes and isolated [SnS6]（8–） octahedra with Ba（2＋） cations filled among them. The IR spectrum indicates the presence of lighter element boron. Its optical band gap shown by the UV-Vis-near-IR spectrum is about 2.69 e V, which agrees well with the electronic structure calculation.A new zero-dimensional（0D） thioborate compound Ba（13）（BS3）6（SnS6）, the first one in the AE/B/Sn/Q（AE=alkali-earth metals; Q=S, Se, Te） family, has been synthesized by conventional high-temperature solid-state reaction. It crystallizes in the trigonal space group of R3（No. 148） with a=b=21.4634（6） , c=8.3653（5） , V=3337.4（2） 3, Z=3, Mr=2738.41, Dc=4.088 g/cm3, μ=12.977 mm（-1）, F（000）=3576, the final R=0.0208 and w R=0.0505 with I 〉 2σ（I）, 3.28〈θ〈27.49°, w=1/[σ2（Fo2） ＋（0.0253P）2 ＋ 0.0000P], where P =（Fo2 ＋ 2Fc2）/3, S=1.051,（Δρ）max=0.639 and（Δρ）min=–1.195 e/3. The structure is constructed by discrete [BS3]（3–） trigonal planes and isolated [SnS6]（8–） octahedra with Ba（2＋） cations filled among them. The IR spectrum indicates the presence of lighter element boron. Its optical band gap shown by the UV-Vis-near-IR spectrum is about 2.69 e V, which agrees well with the electronic structure calculation.

关 键 词：boron filled trigonal alkali BS3 Ba SnS6 Synthesis graphite diffractometer 

分 类 号：O611[理学—无机化学]