Crystal structure of the mixed-metal tris-ulfide BaCu1/3Ta2/3S3

Kejun Bu; Jianqiao He; Dong Wang; Chong Zheng; Fuqiang Huang

doi:10.1107/S2056989017005266

Crystal structure of the mixed-metal tris-ulfide BaCu_1/3Ta_2/3S₃

Acta Crystallogr E Crystallogr Commun. 2017 Apr 18;73(Pt 5):713-715. doi: 10.1107/S2056989017005266. eCollection 2017 May 1.

Authors

Kejun Bu¹, Jianqiao He¹, Dong Wang², Chong Zheng³, Fuqiang Huang¹

Affiliations

¹ State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, People's Republic of China.
² School of Materials Science and Engineering, Shanghai University, Shangda Road, No. 99, Shanghai 200444, People's Republic of China.
³ Department of Chemistry and Biochemistry, Northern Illinois University, USA.

Abstract

The mixed-metal title compound, BaCu_1/3Ta_2/3S₃ [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 Ta^V and 1/3 of Cu^II, 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⁺] [S^2-]₃.

Keywords: crystal structure; mixed-metal trisulfide; quasi-one-dimensional structure.