Materials Data on Co2Ir(NCl)10 by Materials Project

Abstract

IrCl6(CoN3Cl)2(N2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two chlorine molecules, four nitrogen molecules, four CoN3Cl clusters, and two IrCl6 clusters. In each CoN3Cl cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three N+0.20+ atoms. There is one shorter (1.60 Å) and two longer (1.78 Å) Co–N bond length. There are two inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a distorted water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.20+ atoms. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.30–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.