Materials Data on IrWN5ClO4 by Materials Project

Abstract

WIrN5O4Cl is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four WIrN5O4Cl clusters. W6+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are two shorter (1.75 Å) and two longer (2.38 Å) W–O bond lengths. The W–Cl bond length is 2.54 Å. Ir4+ is bonded in a distorted trigonal non-coplanar geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.75 Å) and one longer (1.76 Å) Ir–N bond length. The Ir–Cl bond length is 2.53 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted single-bond geometry to one Ir4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one N+0.20- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. Cl1- is bonded in a bent 120 degrees geometry to one W6+ and one Ir4+ atom.