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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrN3O4 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN3O4 by Materials Project

(Cr(NO2)2)2(CrN3O4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and four 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 (1.61 Å) and one longer (1.83 Å) Cr–N bond length. There are two shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. 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 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 1.31 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.31 Å. In the fourth 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 distorted pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.76–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.15 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. In the third 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 fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.

36 MATERIALS SCIENCE↗