Materials Data on IrN7ClO6 by Materials Project

Abstract

IrN3O6Cl(N2)2 crystallizes in the tetragonal I4 space group. The structure is two-dimensional and consists of eight ammonia molecules and two IrN3O6Cl sheets oriented in the (0, 0, 1) direction. In each IrN3O6Cl sheet, Ir4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Ir–N bond length is 1.72 Å. The Ir–Cl bond length is 2.63 Å. There are two inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one Ir4+ atom. In the second N+1.29+ site, N+1.29+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.29+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.29+ and one Cl1- atom. The O–Cl bond length is 3.32 Å. Cl1- is bonded in a distorted square pyramidal geometry to one Ir4+ and four equivalent O2- atoms.