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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 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 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 MgMn4O8 by Materials Project

MgMn4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are eight 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 MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.90–2.07 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with three MgO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 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, a cornercorner with one MgO5 square pyramid, edges with four MnO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fifth 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 MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.90–2.07 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 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 49–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with three MgO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MnO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. 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 distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to 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 edge and corner-sharing OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the ninth 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 tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fifteenth 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 sixteenth 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn4O8 by Materials Project

MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, 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 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, 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 54–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.04 Å. There are eight 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 MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 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 MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 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 MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 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 MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 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 three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.18 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 three 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 eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are sixteen 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 T-shaped geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗