Crystal structure of the mixed-metal tris-ulfide BaCu(1/3)Ta(2/3)S(3).
Crystal structure of the mixed-metal tris-ulfide BaCu(1/3)Ta(2/3)S(3).
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混合金属三硫化物BaCu1/3Ta2/3S3的晶体结构
DOI：
10.1107/s2056989017005266
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发表时间：
2017-05-01
期刊：
影响因子：
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通讯作者：
Huang F
中科院分区：
文献类型：
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作者：
Bu K;He J;Wang D;Zheng C;Huang F
在BaCu_（1/3）Ta_（2/3）S_3结构中，Cu和Ta原子以1/3：2/3的比例在同一位置上占位无序。通过固相反应制备了混合金属标题化合物BaCu_（1/3）Ta_（2/3）S_3 [钡铜（II）钽（V）三硫化二铝]。晶体结构为BaTaS 3结构类型，由共面[MS 6]（M = Ta，Cu）八面体（点群对称性~ 3 m）组成。沿着[001]沿着压缩成无限的链。相邻的链通过钡阳离子连接（位置对称性为~ 6 m2），其配位数为12。M位被2/3的TaV和1/3的CuII占据，由此平均M-S距离比有序BaTaS 3的稍长。标题化合物的经典电荷平衡可以用[Ba 2 +] [（Ta/Cu）4+] [S2-]3表示。
In the structure of BaCu1/3Ta2/3S3, the Cu and Ta atoms are occupationally disordered on the same site in a ratio of 1/3:2/3. The mixed-metal title compound, BaCu1/3Ta2/3S3 [barium copper(II) tantalum(V) trisulfide], was prepared through solid-state reactions. The crystal structure adopts the BaTaS3 structure type and consists of face-sharing [MS6] (M = Ta,Cu) octahedra (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.