Materials Data on Cu3P4S4I3 by Materials Project

Abstract

(CuI)2CuP4S4I crystallizes in the hexagonal P6_3cm space group. The structure is one-dimensional and consists of two CuI ribbons oriented in the (0, 0, 1) direction and one CuP4S4I ribbon oriented in the (0, 0, 1) direction. In each CuI ribbon, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent I1- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.67+ atoms. In the CuP4S4I ribbon, Cu+1.67+ is bonded to one P+1.50+ and three equivalent I1- atoms to form distorted corner-sharing CuPI3 tetrahedra. The Cu–P bond length is 2.21 Å. There are two shorter (2.63 Å) and one longer (2.65 Å) Cu–I bond lengths. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.07 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and three S2- atoms. There are two shorter (2.13 Å) and one longer (2.15 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 two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P+1.50+ atoms. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.67+ atoms.