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Syntheses and characterizations of compounds Ba4F4XGa2S6 (X = Cr, Mn, Fe) and Ba4F4MnIn2S6 with 2D layered structures.
|Title||Syntheses and characterizations of compounds Ba4F4XGa2S6 (X = Cr, Mn, Fe) and Ba4F4MnIn2S6 with 2D layered structures.|
|Publication Type||Journal Article|
|Year of Publication||2013|
|Authors||Luo Z-Z, Lin C-S, Cheng W-D, Li Y-B, Zhang H, Zhang W-L, He Z-Z|
|Journal||Dalton transactions (Cambridge, England : 2003)|
|Date Published||2013 Jul 21|
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.
|Alternate Journal||Dalton Trans|