Materials Data on P4S9 by Materials Project

Abstract

P4S9 is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen P4S9 clusters. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P+4.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.