Materials Data on P3Se4I by Materials Project

Abstract

P3Se4I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P3Se4I clusters. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.24 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.28 Å. The P–I bond length is 2.54 Å. In the third P3+ site, P3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two P3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one P3+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one P3+ and one Se2- atom. I1- is bonded in a single-bond geometry to one P3+ atom.