Materials Data on CuAs7PS7Br by Materials Project

Abstract

CuAs4S4BrAs3PS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four As3PS3 clusters and two CuAs4S4Br ribbons oriented in the (0, 0, 1) direction. In each As3PS3 cluster, there are three inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the second As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the third As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In each CuAs4S4Br ribbon, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Cu–S bond lengths. The Cu–Br bond length is 2.53 Å. There are four inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the second As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. In the third As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) As–S bond lengths. In the fourth As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. Br1- is bonded in a single-bond geometry to one Cu1+ atom.