Materials Data on Ir3(NCl)10 by Materials Project

Abstract

IrCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four IrN3Cl2 clusters. 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 2.29–2.33 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. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.01 Å) Ir–N bond length. The Ir–Cl bond length is 2.28 Å. There are two inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.