Materials Data on IrS2Cl3O7 by Materials Project

Abstract

IrSO4Cl3SO3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and two IrSO4Cl3 clusters. In each IrSO4Cl3 cluster, Ir5+ is bonded to two O2- and three Cl1- atoms to form distorted IrCl3O2 trigonal bipyramids that share an edgeedge with one SO4 tetrahedra. There are one shorter (1.94 Å) and one longer (2.06 Å) Ir–O bond lengths. There are one shorter (2.23 Å) and two longer (2.25 Å) Ir–Cl bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one IrCl3O2 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ir5+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ir5+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom.