Materials Data on ReIr2(NCl)10 by Materials Project

Abstract

ReCl6(IrN5Cl2)2 is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachlororhenium molecules and four IrN5Cl2 clusters. In each IrN5Cl2 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to five N+0.60- and one Cl1- atom. There are a spread of Ir–N bond distances ranging from 1.78–2.36 Å. The Ir–Cl bond length is 2.52 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir+4.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted L-shaped geometry to one Ir+4.50+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir+4.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir+4.50+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms.