Materials Data on P4Se3I2 by Materials Project

Abstract

P4Se3I2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5-diiodo-2,6,7-triselena-1,3,4,5-tetraphosphabicyclo[2.2.1]heptane molecules. there are three inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.30 Å. The P–I bond length is 2.50 Å. In the second P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.27 Å. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two P2+ atoms. I1- is bonded in a single-bond geometry to one P2+ atom.