Materials Data on CuP4Se4I by Materials Project

Abstract

CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.