Materials Data on P4(SO2)3 by Materials Project

Abstract

P4(SO2)3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4(SO2)3 clusters. there are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.88 Å. There is one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. In the second P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.88 Å. There is one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. In the third P+4.50+ site, P+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.68 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.88 Å. There is one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. 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 single-bond geometry to one P+4.50+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.