Synthesis, Structure and Bonding, Optical Properties of Ba4MTrQ6 (M=Cu, Ag; Tr=Ga, In; Q=S, Se)

Authors

  • Xiao-Wu Lei,

    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
    2. Key Laboratory of Inorganic Chemistry in Universities of Shandong, Department of Chemistry and Chemical Engineering, Jining University, Qu'fu, Shandong, 273155 (China)
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    • These authors contributed equally in this work.

  • Min Yang,

    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
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    • These authors contributed equally in this work.

  • Prof. Dr. Sheng-Qing Xia,

    Corresponding author
    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
    • State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519

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  • Xiao-Cun Liu,

    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
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  • Ming-Yan Pan,

    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
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  • Xin Li,

    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
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  • Xu-Tang Tao

    1. State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Ji'nan, Shandong, 250100 (China), Fax: (+86) 531-88362519
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Abstract

Four new quaternary chalcogenides, Ba4AgGaS6 (1), Ba4AgGaSe6 (2), Ba4CuInS6 (3), and Ba4AgInS6 (4), were synthesized by solid-state reactions and their structures were characterized through single-crystal X-ray diffraction. In spite of their similar chemical compositions, the flexible arrangement between the transition metals and the triel atoms leads to subtle differences in their polyanion structures. All structures feature similar [MTrQ6]8− 1D polyanionic chains (M=Cu, Ag; Tr=Ga, In; Q=S, Se), which are constructed from corner-sharing MQ4 or TrQ4 tetrahedra. However, the transition metals and triels are mixed in 1, 2, and 3, but they occupy independent crystallographic sites in 4. As a result, compounds 13 belong to the known Ba2CoS3 (Pnma No. 62) or Ba2MnS3 (Pnma No. 62) class, whereas 4 crystallizes in its own structural type within the monoclinic P21/c (No. 14) space group. The structural relationship among these new phases was also studied with the aid of DFT calculations and related optical properties are presented as well.

Abstract

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