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Issue 27, 2013
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Syntheses and characterizations of compounds Ba4F4XGa2S6 (X = Cr, Mn, Fe) and Ba4F4MnIn2S6 with 2D layered structures

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Abstract

Four new 2D layered quinary sulfides, Ba4F4CrGa2S6 (1), Ba4F4MnGa2S6 (2), Ba4F4FeGa2S6 (3) and Ba4F4MnIn2S6 (4), have been synthesized by the traditional solid state reaction method. Single crystal X-ray diffraction analyses show that the isostructural complexes 1, 3 and 4 belong to the Ba2F2Fe1.5S3 structure type and crystallize in the space group Pnma of the orthorhombic system, whereas the complex 2 crystallizes in the space group Cmca. The crystal structures of the four compounds can be viewed as the alternated stacking of the fluorite type [Ba2F2]2+ blocks and the newly discovered [X0.5GaS3]2− or [X0.5InS3]2− blocks. First-principles electronic structure calculations performed with DFT indicate that the title compounds are semiconductors with the band gaps of 1.83, 3.21, 1.16 and 2.93 eV for 1, 2, 3 and 4, respectively.

Graphical abstract: Syntheses and characterizations of compounds Ba4F4XGa2S6 (X = Cr, Mn, Fe) and Ba4F4MnIn2S6 with 2D layered structures

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Publication details

The article was received on 22 Feb 2013, accepted on 23 Apr 2013 and first published on 23 Apr 2013


Article type: Paper
DOI: 10.1039/C3DT50483B
Citation: Dalton Trans., 2013,42, 9938-9945
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    Syntheses and characterizations of compounds Ba4F4XGa2S6 (X = Cr, Mn, Fe) and Ba4F4MnIn2S6 with 2D layered structures

    Z. Luo, C. Lin, W. Cheng, Y. Li, H. Zhang, W. Zhang and Z. He, Dalton Trans., 2013, 42, 9938
    DOI: 10.1039/C3DT50483B

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