Materials Data on IrS3Cl11 by Materials Project

Abstract

IrSCl7(SCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfur dichloride molecules and four IrSCl7 clusters. In each IrSCl7 cluster, Ir3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.42 Å. S+2.67+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.06–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ir3+ and one S+2.67+ atom.