Ba2SbGaS5: Solid-state Synthesis, Crystal and Electronic Structures, and Property Characterization |
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| Authors: | GENG Lei ZHANG Hao CHENG Wen-Dan |
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| Institution: | 1. School of Physics and Electronic Information, Huaibei Normal University, Huaibei, Anhui 235000, China
2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China |
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| Abstract: | Single crystal of Ba2SbGaS5 has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177(4), b = 8.880(3), c = 8.982(3), V = 971.4(6)3 , Z = 4, Dc = 4.284 g/cm3 , = 14.487 mm-1 , F(000) = 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞SbGaS54- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞SbGaS54- anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2+ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results. |
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| Keywords: | crystal structure solid-state synthesis X-ray diffraction electronic structure calculation |
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