Materials Data on P4S5 by Materials Project

Abstract

P4S5 is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two tetraphosphorus pentasulfide molecules. there are three inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) P–S bond lengths. In the second P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) P–S bond lengths. In the third P+2.50+ site, P+2.50+ 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two P+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms.