Materials Data on CrN3O4 by Materials Project

Abstract

(CrN3O4)4(Cr(NO2)2)2N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and eight CrN3O4 clusters. In each Cr(NO2)2 cluster, Cr3+ is bonded in a 6-coordinate geometry to two N+1.67+ and four O2- atoms. There is one shorter (1.56 Å) and one longer (1.85 Å) Cr–N bond length. All Cr–O bond lengths are 2.00 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In each CrN3O4 cluster, Cr3+ is bonded in a pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.78–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.