Materials Data on MoSCl7O by Materials Project

Abstract

MoOCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoOCl4 clusters and four SCl3 clusters. In each MoOCl4 cluster, Mo3+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.47 Å. O2- is bonded in a single-bond geometry to one Mo3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.