Materials Data on SnS16(Cl2O)2 by Materials Project

Abstract

SnS2(OCl2)2(S)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six hydrogen sulfide molecules and four SnS2(OCl2)2 clusters. In each SnS2(OCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.36–2.42 Å. There are two inequivalent S+0.25+ sites. In the first S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S+0.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S+0.25+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.