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Crystal structure of the mixed-metal tris-ulfide BaCu1/3Ta2/3S3
Kejun Bu1, Jianqiao He1, Dong Wang2
1State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, People's Republic of China.
Abstract:
The mixed-metal title compound, BaCu1/3Ta2/3S3 [barium copper(II) tantalum(V) tris-ulfide], was prepared through solid-state reactions. The crystal structure adopts the BaTaS3 structure type and consists of face-sharing [MS6] (M = Ta,Cu) octa-hedra (point-group symmetry -3m.) that are condensed into infinite chains along [001]. Adjacent chains are linked through the barium cations (site symmetry -6m2), which exhibit a coordination number of twelve. The M site is occupied by 2/3 of TaV and 1/3 of CuII, whereby the average M-S distances are slightly longer than those of ordered BaTaS3. The classical charge balance of the title compound can be represented by [Ba2+] [(Ta/Cu)4+] [S2-]3.
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