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DOE OSTI2020

Materials Data on CoNCl4O3 by Materials Project

CoCl4NO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoCl4 clusters. In each CoCl4 cluster, Co is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Co–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Co atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules; four hydroxylamine, n-hydroxy- molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a T-shaped geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.75 Å. Both Co–Cl bond lengths are 2.16 Å. N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight nitrogen molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a trigonal planar geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.77 Å. Both Co–Cl bond lengths are 2.10 Å. N+0.67+ is bonded in a distorted single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN7ClO5 by Materials Project

CoN3ClN2NO2NO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules, four nitrogen molecules, four nitrous acid molecules, and four CoN3Cl clusters. In each CoN3Cl cluster, Co2+ is bonded in a trigonal non-coplanar geometry to three N+1.29+ atoms. There is two shorter (1.63 Å) and one longer (1.69 Å) Co–N bond length. There are two inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one Co2+ atom. In the second N+1.29+ site, N+1.29+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. Cl1- is bonded in a single-bond geometry to one N+1.29+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

(CoCl2)2(N2)5(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty ammonia molecules; four cobaltchloride molecules; and four hydroxylamine, n-hydroxy- molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN4Cl2O3 by Materials Project

CoNOCl(NO)2NCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chloramine molecules, four nitroxyl molecules, and one CoNOCl cluster. In the CoNOCl cluster, Co4+ is bonded in a 3-coordinate geometry to one N1+ and two equivalent O2- atoms. The Co–N bond length is 1.69 Å. There is one shorter (1.74 Å) and one longer (1.86 Å) Co–O bond length. N1+ is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. Cl1- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN5ClO4 by Materials Project

CoN3Cl(NO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen nitrous acid molecules and eight CoN3Cl clusters. In each CoN3Cl cluster, Co2+ is bonded in a 4-coordinate geometry to three N+1.40+ and one Cl1- atom. There is one shorter (1.58 Å) and two longer (1.92 Å) Co–N bond length. The Co–Cl bond length is 2.23 Å. There are two inequivalent N+1.40+ sites. In the first N+1.40+ site, N+1.40+ is bonded in a single-bond geometry to one Co2+ atom. In the second N+1.40+ site, N+1.40+ is bonded in a distorted single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

CoN5Cl2NO2 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four nitrous acid molecules and four CoN5Cl2 clusters. In each CoN5Cl2 cluster, Co2+ is bonded in a single-bond geometry to three N+0.67+ atoms. There is one shorter (1.59 Å) and two longer (1.95 Å) Co–N bond length. There are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. In the second N+0.67+ site, N+0.67+ is bonded in a 2-coordinate geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a bent 120 degrees geometry to two N+0.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

36 MATERIALS SCIENCE↗