Materials Data on P2S3 by Materials Project

Abstract

P2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2S3 clusters. there are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.93–2.12 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P3+ atom.