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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co5SbO8 by Materials Project

Co5SbO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.20+ sites. In the first Co+2.20+ site, Co+2.20+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are one shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.12 Å) Co–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co+2.20+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCo3Sb trigonal pyramids. In the second O2- site, O2- is bonded to four Co+2.20+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3SbO8 by Materials Project

Co3SbO8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.88–1.93 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 SbO6 octahedra, an edgeedge with one SbO6 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 1.87–1.91 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 SbO6 octahedra, an edgeedge with one SbO6 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 1.84–1.94 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.67+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate 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 two Co+3.67+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.67+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbO4 by Materials Project

CoSbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.89 Å) and four longer (1.99 Å) Co–O bond length. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent SbO6 octahedra and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to two equivalent Co3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5SbO12 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 Co3SbO8 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↗