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DOE OSTI2020

Materials Data on MgMnO3 by Materials Project

MgMnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with nine equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.03 Å) and three longer (2.20 Å) Mg–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with nine equivalent MgO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn4O8 by Materials Project

MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. All Mg–O bond lengths are 2.01 Å. 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 MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 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 three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMnO3 by Materials Project

MgMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Mg–O bond lengths are 2.64 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 MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 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 MgMn4O8 by Materials Project

MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mg–O bond lengths are 2.12 Å. There are two 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 edges with two equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O5 by Materials Project

MgMn2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.25–2.49 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 1.76–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn4+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.50 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 49–64°. There are a spread of Mn–O bond distances ranging from 1.97–2.13 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 49–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mn3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six MnO6 octahedra, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Mg–O bond distances ranging from 2.13–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve MnO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six MnO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.32 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six MnO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.35 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with four OMg2Mn3 trigonal bipyramids, corners with three OMgMn3 trigonal pyramids, and edges with four OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with four OMg2Mn3 trigonal bipyramids, corners with six OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and an edgeedge with one OMgMn3 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with four OMg2Mn3 trigonal bipyramids, corners with five OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and an edgeedge with one OMgMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with five OMg2Mn3 trigonal bipyramids, corners with three OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and edges with two equivalent OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with five OMg2Mn3 trigonal bipyramids, corners with three OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and edges with four OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with five OMg2Mn3 trigonal bipyramids, corners with three OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and edges with two equivalent OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with five OMg2Mn3 trigonal bipyramids, corners with three OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and edges with four OMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn4O8 by Materials Project

MgMn4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. 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 MnO6 octahedra that share corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MnO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.18 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 four MnO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MnO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 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 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 to one Mg2+ and three Mn+3.50+ atoms to form OMgMn3 trigonal pyramids that share corners with two equivalent OMgMn3 trigonal pyramids, edges with two equivalent OMg2Mn3 square pyramids, and edges with two equivalent OMg2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+3.50+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent OMg2Mn3 square pyramids, an edgeedge with one OMg2Mn3 square pyramid, edges with two equivalent OMg2Mn3 trigonal bipyramids, and edges with two equivalent OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+3.50+ atoms to form OMg2Mn3 square pyramids that share corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with two equivalent OMg2Mn3 square pyramids, an edgeedge with one OMg2Mn3 trigonal bipyramid, and edges with two equivalent OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent MgO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are two shorter (2.04 Å) and three longer (2.08 Å) Mg–O bond lengths. There are two 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 equivalent MnO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MgO5 square pyramids, corners with four equivalent MnO5 square pyramids, edges with four equivalent MnO6 octahedra, and a faceface with one MgO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share corners with two equivalent OMgMn3 tetrahedra, a cornercorner with one OMg2Mn3 trigonal bipyramid, and edges with two equivalent OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share a cornercorner with one OMgMn3 tetrahedra, edges with two equivalent OMgMn3 tetrahedra, and edges with four equivalent OMg2Mn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMnO2 by Materials Project

MgMnO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 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 MgO6 octahedra, edges with five MgO6 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 2.21–2.25 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 MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.21–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five Mn2+ atoms to form OMgMn5 octahedra that share corners with six OMg3Mn3 octahedra and edges with twelve OMgMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to three Mg2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mg–O bond distances ranging from 2.13–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve MnO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six MnO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six MnO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with four OMg2Mn3 trigonal bipyramids, corners with six OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and an edgeedge with one OMgMn3 trigonal pyramid. In the second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with four OMg2Mn3 trigonal bipyramids, corners with six OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and an edgeedge with one OMgMn3 trigonal pyramid. In the third O2- site, O2- is bonded to two Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with five OMg2Mn3 trigonal bipyramids, corners with four OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and edges with four OMgMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and three Mn3+ atoms to form OMg2Mn3 trigonal bipyramids that share corners with five OMg2Mn3 trigonal bipyramids, corners with four OMgMn3 trigonal pyramids, edges with four OMg2Mn3 trigonal bipyramids, and edges with four OMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 2.02 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.06 Å. O2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn2O5 by Materials Project

Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.48 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn3+ atoms to form distorted OMg4Mn2 octahedra that share corners with eight equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMg4Mn2 octahedra, edges with two equivalent OMg2Mn2 tetrahedra, and edges with four equivalent OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form OMg2Mn2 tetrahedra that share corners with four equivalent OMg4Mn2 octahedra, corners with four equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn2 trigonal pyramids, an edgeedge with one OMg4Mn2 octahedra, and edges with two equivalent OMg2Mn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–65°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two equivalent OMg4Mn2 octahedra, corners with four equivalent OMg2Mn2 tetrahedra, corners with two equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMg4Mn2 octahedra, edges with two equivalent OMg2Mn2 tetrahedra, and an edgeedge with one OMg2Mn2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.05 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 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 MgO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. 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 MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.06 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.05 Å) and one longer (2.07 Å) Mn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with seven OMn4 trigonal pyramids, and edges with two OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ 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 Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with five OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with nine OMg2Mn2 trigonal pyramids and edges with two OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with eight OMn4 trigonal pyramids, and edges with two equivalent OMgMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with three OMg2Mn2 trigonal pyramids, edges with two equivalent OMgMn3 tetrahedra, and an edgeedge with one OMgMn3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMn4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMgMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are three shorter (2.02 Å) and one longer (2.05 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 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 two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the fifth 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 MgO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 Å) Mn–O bond length. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. 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 MgO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 Å) Mn–O bond length. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the ninth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are one shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two OMgMn3 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OMgMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two OMgMn3 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OMg2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twentieth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OMgMn3 tetrahedra, corners with two OMg2Mn2 trigonal pyramids, edges with two OMgMn3 tetrahedra, and an edgeedge with one OMgMn3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMgMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two OMg2Mn2 trigonal pyramids, edges with two OMgMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn2O5 by Materials Project

Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.30 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 39°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. 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 53°. There are a spread of Mn–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form corner-sharing OMg2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMnO2 by Materials Project

MgMnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.15 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗