Materials Data on PS2N3(Cl2O)2 by Materials Project

Abstract

PCl2N3S2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OCl)2 clusters. In each N3S2(OCl)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.07 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.