Materials Data on Cu3P4(SBr)3 by Materials Project

Abstract

(CuBr)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr sheets oriented in the (0, 0, 1) direction. In each CuBr sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.51 Å) Cu–Br bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.48–2.54 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms.