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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2CrO4 by Materials Project

Mn2CrO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ 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 MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 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 six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.05 Å) and two longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr4+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr4+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CrO6 by Materials Project

CrMn2O6 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrMn2O6 sheet oriented in the (2, 0, -1) direction. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–O bond length. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one Mn+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5CrO8 by Materials Project

CrMn5O8 is Spinel-like 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 six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Cr–O bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.31 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr6+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn3Cr tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn2+ atoms. In the third O2- site, O2- is bonded to one Cr6+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn3Cr trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3CrO8 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 MnCrO4 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 MnCrO4 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↗