Materials Data on SbH3CSCl6O by Materials Project

Abstract

CH3SbSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four SbSOCl6 clusters. In each SbSOCl6 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.24 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. S2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The S–O bond length is 1.54 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.