Materials Data on P2Se5 by Materials Project

Abstract

P2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four unii-w3nrx99tzk molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.26–2.28 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) P–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to two P5+ atoms.