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DOE OSTI2020

Materials Data on Co(NO3)4 by Materials Project

Co(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co(NO3)4 clusters. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.17 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.35 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.27 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.35 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Co4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2N16O9 by Materials Project

Co2N5(N2)4(NO3)3 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, six nitric acid molecules, four triazane molecules, and two Co2N5 clusters. In each Co2N5 cluster, Co2+ is bonded in a trigonal planar geometry to three N+0.88+ atoms. There is two shorter (1.59 Å) and one longer (1.67 Å) Co–N bond length. There are two inequivalent N+0.88+ sites. In the first N+0.88+ site, N+0.88+ is bonded in a bent 150 degrees geometry to two equivalent Co2+ atoms. In the second N+0.88+ site, N+0.88+ is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2N15O11 by Materials Project

(CoN2O3)2(N2)5NO3O2 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen peroxide molecules, two nitric acid molecules, eight nitrogen molecules, and four CoN2O3 clusters. In each CoN2O3 cluster, Co+2.50+ is bonded in a distorted water-like geometry to one N+1.13+ and one O2- atom. The Co–N bond length is 1.83 Å. The Co–O bond length is 1.92 Å. There are two inequivalent N+1.13+ sites. In the first N+1.13+ site, N+1.13+ is bonded in a linear geometry to one Co+2.50+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.13+ site, N+1.13+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one N+1.13+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO5)2 by Materials Project

Co(NO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Co(NO5)2 cluster. Co is bonded in an octahedral geometry to six O atoms. There is four shorter (1.75 Å) and two longer (2.22 Å) Co–O bond length. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(N3O4)3 by Materials Project

(Co)2(N2)3(NO2)12 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four cobalt molecules, and twenty-four nitrous acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN5O9 by Materials Project

Co(NO)2NO(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four nitroxyl molecules, and four Co(NO)2 clusters. In each Co(NO)2 cluster, Co3+ is bonded in a trigonal non-coplanar geometry to two N3+ and one O2- atom. There is one shorter (1.58 Å) and one longer (1.59 Å) Co–N bond length. The Co–O bond length is 1.91 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. In the second N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO6)2 by Materials Project

CoO6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cobalt;hexahydrate molecules and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO4)2 by Materials Project

Co(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(NO4)2 sheet oriented in the (1, 0, 0) direction. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.73–2.05 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN7O8 by Materials Project

CoN2N2(NO2)2NO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four diamino cobalt molecules; four nitrogen molecules; eight nitrous acid molecules; and four NO4 ribbons oriented in the (1, 0, 0) direction. In each NO4 ribbon, N+1.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of O–O bond distances ranging from 2.10–3.04 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.86+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.86+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.86+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2NO6 by Materials Project

Co2NO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Co2NO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.31 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.21 Å) and one longer (1.46 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+3.50+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗