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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3Cr2Co3O16 by Materials Project

Cr2Mn3Co3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.87–1.97 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.91 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.67+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.67+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cr3(CoO8)2 by Materials Project

Cr3Mn3(CoO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr6+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr6+ and one Co4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Cr3Co3O16 by Materials Project

Cr3Mn2Co3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.85–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.84–2.03 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.86–1.97 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.85–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr6+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr6+ and one Co+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr6+ and one Co+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr6+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Co+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Cr3Co3O16 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 MnCrCoO4 by Materials Project

MnCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Mn–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Co3+ atom to form distorted OMnCr2Co tetrahedra that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, an edgeedge with one OMnCr2Co tetrahedra, and edges with two equivalent OMnCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, one Mn2+, and two equivalent Co3+ atoms to form distorted OMnCrCo2 trigonal pyramids that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, edges with two equivalent OMnCr2Co tetrahedra, and an edgeedge with one OMnCrCo2 trigonal pyramid.

36 MATERIALS SCIENCE↗