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

         

摘要

A new zero-dimensional(0D) thioborate compound Ba_(13)(BS_3)_6(SnS_6), 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, M_r=2738.41, D_c=4.088 g/cm^3, 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/[σ~2(F_o^2) +(0.0253P)~2 + 0.0000P], where P =(F_o^2 + 2F_c^2)/3, S=1.051,(Δρ)max=0.639 and(Δρ)min=–1.195 e/?~3. The structure is constructed by discrete [BS_3]^(3–) trigonal planes and isolated [SnS_6]^(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.

著录项

  • 来源
    《结构化学》 |2017年第2期|204-210|共7页
  • 作者单位

    Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002,and University of Chinese Academy of Sciences, Beijing 100039, China;

    Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002,and University of Chinese Academy of Sciences, Beijing 100039, China;

    Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002,and University of Chinese Academy of Sciences, Beijing 100039, China;

    Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002,and University of Chinese Academy of Sciences, Beijing 100039, China;

    Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002,and University of Chinese Academy of Sciences, Beijing 100039, China;

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