Materials Data on CuAs12P4S12Br by Materials Project

Abstract

Cu(As3PS3)4Br crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four cuprum molecules, four hydrobromic acid molecules, and sixteen As3PS3 clusters. In each As3PS3 cluster, there are three inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom.