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Materials Data on CaMn4O8 by Materials Project

CaMn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.20 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Ca–O bond distances ranging from 2.17–2.22 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.36 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.40 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.37 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMnO2 by Materials Project

CaMnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CaO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Mn–O bond distances ranging from 2.24–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on CaMn2O4 by Materials Project

CaMn2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O4 by Materials Project

CaMn2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are two shorter (2.23 Å) and two longer (2.24 Å) Ca–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O4 by Materials Project

CaMn2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 tetrahedra that share corners with two equivalent OCa2Mn3 square pyramids, corners with two equivalent OCaMn3 tetrahedra, and edges with three OCa2Mn3 square pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 tetrahedra that share corners with two equivalent OCa2Mn3 square pyramids, corners with two equivalent OCaMn3 tetrahedra, and edges with three OCa2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn3+ atoms to form distorted OCa2Mn3 square pyramids that share corners with two equivalent OCaMn3 tetrahedra, edges with four OCa2Mn3 square pyramids, and edges with three OCaMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn3+ atoms to form distorted OCa2Mn3 square pyramids that share corners with two equivalent OCaMn3 tetrahedra, edges with four OCa2Mn3 square pyramids, and edges with three OCaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O5 by Materials Project

CaMn2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.68 Å. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.74–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O4 by Materials Project

CaMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.38 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.31 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 tetrahedra that share corners with two equivalent OCa2Mn3 square pyramids, corners with two equivalent OCaMn3 tetrahedra, and edges with three OCa2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn3+ atoms to form distorted OCa2Mn3 square pyramids that share corners with two equivalent OCaMn3 tetrahedra, edges with four OCa2Mn3 square pyramids, and an edgeedge with one OCaMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn3+ atoms to form distorted OCa2Mn3 square pyramids that share edges with four OCa2Mn3 square pyramids and edges with two equivalent OCaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn4O8 by Materials Project

CaMn4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.40 Å) Ca–O bond lengths. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O4 by Materials Project

CaMn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.55 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Mn2O7 by Materials Project

Ca3Mn2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.83–1.91 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Mn4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded to four Ca2+ and one Mn4+ atom to form distorted OCa4Mn square pyramids that share corners with three OCa4Mn square pyramids, corners with two equivalent OCa2Mn2 tetrahedra, corners with two equivalent OCa4Mn trigonal bipyramids, edges with two equivalent OCa4Mn square pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and edges with two equivalent OCa4Mn trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Ca2+ and one Mn4+ atom to form distorted OCa4Mn trigonal bipyramids that share corners with three OCa4Mn square pyramids, corners with two equivalent OCa2Mn2 tetrahedra, corners with two equivalent OCa4Mn trigonal bipyramids, edges with four OCa4Mn square pyramids, and an edgeedge with one OCa2Mn2 tetrahedra. In the seventh O2- site, O2- is bonded to four Ca2+ and one Mn4+ atom to form distorted OCa4Mn square pyramids that share corners with three OCa4Mn square pyramids, a cornercorner with one OCa2Mn2 tetrahedra, a cornercorner with one OCa4Mn trigonal bipyramid, edges with two equivalent OCa4Mn square pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and edges with two equivalent OCa4Mn trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O5 by Materials Project

CaMn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. In the third Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.85–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMnO2 by Materials Project

CaMnO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–O bond distances ranging from 2.36–2.39 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 MnO6 octahedra, corners with four CaO6 octahedra, edges with five CaO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.27–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CaO6 octahedra, edges with five CaO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 2.21–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mn2+ atoms to form OCaMn5 octahedra that share corners with six OCa3Mn3 octahedra and edges with twelve OCaMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Ca2+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OCa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Ca2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2O4 by Materials Project

CaMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Ca–O bond distances ranging from 2.18–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ca–O bond distances ranging from 2.19–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.36 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MnO6 octahedra. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.35 Å. There are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mn–O bond distances ranging from 2.01–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the seventh Mn3+ site, Mn3+ 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 CaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.31 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Mn–O bond distances ranging from 2.02–2.24 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Mn–O bond distances ranging from 2.11–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two OCa2Mn2 tetrahedra, corners with seven OCaMn3 trigonal pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra, corners with seven OCaMn3 trigonal pyramids, and edges with two equivalent OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa2Mn2 tetrahedra, corners with five OCaMn3 trigonal pyramids, and an edgeedge with one OCa2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with five OCa2Mn2 tetrahedra, corners with four OCaMn3 trigonal pyramids, and edges with two OCaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four equivalent OCa2Mn2 tetrahedra, corners with five OCaMn3 trigonal pyramids, and edges with two equivalent OCaMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four equivalent OCa2Mn2 tetrahedra and corners with two equivalent OCaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with seven OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four OCa2Mn2 tetrahedra, corners with two OCaMn3 trigonal pyramids, and edges with two OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent OCa2Mn2 tetrahedra and edges with two equivalent OCaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMnO3 by Materials Project

CaMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ca–O bond lengths are 2.69 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2Mn2O5 by Materials Project

Ca2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form corner-sharing OCa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn3O4 by Materials Project

CaMn3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.36 Å) Ca–O bond lengths. 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 MnO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 2.21–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mn2+ atoms to form a mixture of edge and corner-sharing OCaMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form OCa4Mn2 octahedra that share corners with six OCa4Mn2 octahedra and edges with twelve OCaMn5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mn2+ atoms to form OMn6 octahedra that share corners with six OCa4Mn2 octahedra and edges with twelve OCaMn5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2Mn2O5 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 CaMn2O4 by Materials Project

36 MATERIALS SCIENCE↗