Materials Data on CrN4Cl2O3 by Materials Project

Abstract

CrN(OCl)2N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrogen gas molecules, two nitroxyl molecules, and one CrN(OCl)2 cluster. In the CrN(OCl)2 cluster, Cr6+ is bonded in a 4-coordinate geometry to one N+0.50+ and three O2- atoms. The Cr–N bond length is 1.56 Å. There are a spread of Cr–O bond distances ranging from 1.89–2.05 Å. N+0.50+ is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr6+ and one Cl1- atom. The O–Cl bond length is 1.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom.