Materials Data on CuAs12P4S12Cl by Materials Project

Abstract

(Cu)2(As3PS3)8Cl2 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four copper molecules, four hydrochloric 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. There are two shorter (2.10 Å) and one longer (2.11 Å) P–S bond lengths. 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.