Issue 27, 2013

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

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

Supplementary files

Article information

Article type
Paper
Submitted
22 Feb 2013
Accepted
23 Apr 2013
First published
23 Apr 2013

Dalton Trans., 2013,42, 9938-9945

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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