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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 Mn7CrO16 by Materials Project

CrMn7O16 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Cr–O bond length. There are four inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ 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. All Mn–O bond lengths are 1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two Mn+4.14+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on Mn15CrO32 by Materials Project

CrMn15O32 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Cr–O bond length. There are fifteen inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the thirteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fourteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fifteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two Mn4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms.

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DOE OSTI2020

Materials Data on Mn3CrO8 by Materials Project

CrMn3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.92 Å) and three longer (1.99 Å) Cr–O bond length. 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+ and two equivalent Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.67+ atoms.

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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.

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Materials Data on Mn5Cr4O12 by Materials Project

Cr4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are four shorter (2.01 Å) and two longer (2.20 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the second O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with three OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMn2Cr2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+3.50+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the seventh O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra and corners with five OMnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra, corners with three OMn3Cr trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and an edgeedge with one OMn2Cr2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr+3.50+ and three Mn2+ atoms. In the eleventh O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two OMn2Cr2 tetrahedra, corners with five OMnCr3 trigonal pyramids, and edges with two OMn2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and an edgeedge with one OMn2Cr2 trigonal pyramid.

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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.

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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

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Materials Data on MnCr3O8 by Materials Project

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Materials Data on Mn5CrO12 by Materials Project

CrMn2O6(MnO2)3 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 (0, 0, 1) direction and one MnO2 sheet oriented in the (0, 0, 1) direction. In the CrMn2O6 sheet, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six equivalent MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Cr–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent CrO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two equivalent Mn4+ atoms. In the MnO2 sheet, there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms.

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Materials Data on MnCrO4 by Materials Project

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Materials Data on Mn5Cr2O12 by Materials Project

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Materials Data on Mn3CrO8 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on Mn5Cr3O16 by Materials Project

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Materials Data on Mn3Cr3O8 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on Mn3Cr3O8 by Materials Project

Cr3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two 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 MnO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Mn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr+3.33+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with twelve OMnCr3 trigonal pyramids and edges with three equivalent OMn2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr+3.33+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn5Cr4O12 by Materials Project

Cr4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (2.05 Å) and three longer (2.08 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mn–O bond distances ranging from 2.04–2.08 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.08 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OMnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with nine OMnCr3 trigonal pyramids and edges with two OMn3Cr trigonal pyramids. In the third O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share a cornercorner with one OMn2Cr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMn2Cr2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two equivalent OMn2Cr2 tetrahedra, corners with six OMnCr3 trigonal pyramids, and edges with two OMnCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with eight OMn2Cr2 trigonal pyramids and edges with two OMnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with nine OMnCr3 trigonal pyramids and edges with two OMn2Cr2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra, corners with seven OMnCr3 trigonal pyramids, and edges with two OMn2Cr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with nine OMn2Cr2 trigonal pyramids and edges with two OMn3Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share a cornercorner with one OMn2Cr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnCrO4 by Materials Project

36 MATERIALS SCIENCE↗