Materials Data on P2SO3 by Materials Project

Abstract

P2SO3 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2SO3 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.89 Å. There is two shorter (1.62 Å) and one longer (1.64 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.69 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.69 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.89 Å. There is two shorter (1.62 Å) and one longer (1.64 Å) P–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.