Citation: WANG Jin-Qiu, LIU Peng-Fei, LI Yan-Yan, WU Li-Ming. Synthesis, Crystal Structure, and Optical Property of Zero-dimensional Quaternary Thioborate: Ba₉B₃GaS₁₅[J]. Chinese Journal of Structural Chemistry, ;2016, 35(12): 1860-1867. doi: 10.14102/j.cnki.0254-5861.2011-1236 shu

Synthesis, Crystal Structure, and Optical Property of Zero-dimensional Quaternary Thioborate: Ba₉B₃GaS₁₅

WANG Jin-Qiu ^a,b ,
LIU Peng-Fei ^a,b ,
LI Yan-Yan ^a,b,*,, ,
WU Li-Ming ^a,b

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

Corresponding author: LI Yan-Yan, liyanyan1120@fjirsm.ac.cn
Received Date: 8 April 2016
Accepted Date: 6 May 2016

Fund Project: National Natural Science Foundation of China 21233009, 21225104, 91422303, 21301175 and 21171168

Figures(6)

A new zero-dimensional (0D) thioborate Ba₉B₃GaS₁₅ has been discovered by conventional high-temperature solid-state reaction. The compound crystallizes in orthorhombic space group Pbca with a=8.4759(8), b=22.266(2), c=31.426(3)Å, V=5931(2)Å³, Z=8, M_r=1819.11, D_c=4.075 g/cm³, μ=13.684 mm^-1, F(000)=6320, S=1.034, (Δρ)_max=5.039, (Δρ)_min=-5.409 e/Å³, the final R=0.0362 and wR=0.1053 for 19243 observed reflections with I>2σ(I). The structure is constructed by discrete [BS₃]^3- trigonal planes and isolated [GaS₄]^5- tetrahedra with Ba²⁺ and isolated S^2- filled among them. The UV-Vis-near-IR spectrum reveals a wide band gap of 3.15 eV that agrees with the electronic structure calculation.
- thioborate,
- high-temperature solid-state reaction,
- crystal structure,
- optical band gap,
- electronic structure calculation
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Synthesis, Crystal Structure, and Optical Property of Zero-dimensional Quaternary Thioborate: Ba₉B₃GaS₁₅