Format

Send to:

Choose Destination
See comment in PubMed Commons below
Dalton Trans. 2013 Jul 21;42(27):9938-45. doi: 10.1039/c3dt50483b. Epub 2013 May 22.

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

Author information

  • 1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China.

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.

PMID:
23698170
[PubMed]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Royal Society of Chemistry
    Loading ...
    Write to the Help Desk