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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr3SbO8 by Materials Project

Cr3SbO8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.02 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.86–2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CrO6 octahedra and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+3.67+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.67+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+3.67+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Sb5O16 by Materials Project

Cr3Sb5O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra and edges with five SbO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Sb+4.60+ sites. In the first Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 2.07–2.55 Å. In the second Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. In the third Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the fourth Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Sb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+4.60+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two Sb+4.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two Sb+4.60+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+4.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Sb+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSbO4 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 Cr5Sb3O16 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 CrSbO4 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 CrSbO4 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 Cr(SbO3)2 by Materials Project

Cr(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.13 Å) and four longer (2.33 Å) Cr–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(SbO3)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↗