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Materials Data on Cr(NO2)2 by Materials Project

(CrNO4)2N2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and four CrNO4 clusters. In each CrNO4 cluster, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.19 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Cr(NO2)2 by Materials Project

CrN2O5CrN2O3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one CrN2O3 ribbon oriented in the (0, 1, 0) direction and one CrN2O5 ribbon oriented in the (0, 1, 0) direction. In the CrN2O3 ribbon, Cr6+ is bonded in a tetrahedral geometry to one N1+ and three O2- atoms. The Cr–N bond length is 1.55 Å. There is one shorter (1.61 Å) and two longer (1.98 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N1+ site, N1+ 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 N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the CrN2O5 ribbon, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.92 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.22 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.02 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗

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↗

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↗

Materials Data on CrH8(NO2)2 by Materials Project

(NH4)2CrO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four cq4 molecules.

36 MATERIALS SCIENCE↗