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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2CoO6 by Materials Project

CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent CoO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo3O8 by Materials Project

NbCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CoO6 by Materials Project

CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are two shorter (2.00 Å) and four longer (2.03 Å) Nb–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.12 Å) and four longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(CoO3)3 by Materials Project

Nb2(CoO3)3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are three shorter (1.89 Å) and three longer (2.20 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is three shorter (1.87 Å) and three longer (2.00 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent NbO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.98 Å) and three longer (2.16 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are three shorter (2.06 Å) and three longer (2.15 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing ONbCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Co+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Co2O9 by Materials Project

Nb2Co2O9 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.97 Å) and three longer (2.10 Å) Nb–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCoO4 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↗
DOE OSTI2020

Materials Data on Nb2Co4O9 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↗
DOE OSTI2020

Materials Data on NbCo3O8 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↗
DOE OSTI2020

Materials Data on Nb2CoO6 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↗
DOE OSTI2020

Materials Data on Nb2Co4O9 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↗
DOE OSTI2020

Materials Data on Nb2Co4O9 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↗