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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
MgMn3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MnO6 octahedra, edges with two equivalent MgO6 octahedra, edges with five MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of Mg–O bond distances ranging from 1.96–2.24 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with eight MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+3.33+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with three equivalent OMg2Mn3 square pyramids, corners with two equivalent OMgMn3 trigonal pyramids, an edgeedge with one OMg2Mn3 square pyramid, edges with two equivalent OMg2Mn3 trigonal bipyramids, and edges with four OMgMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Mn+3.33+ atoms to form OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn3 trigonal bipyramids, corners with five OMgMn3 trigonal pyramids, edges with two equivalent OMg2Mn3 square pyramids, edges with two equivalent OMg2Mn3 trigonal bipyramids, and an edgeedge with one OMgMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+3.33+ atoms to form OMg2Mn3 square pyramids that share corners with three equivalent OMg2Mn3 trigonal bipyramids, corners with two equivalent OMgMn3 trigonal pyramids, edges with two equivalent OMg2Mn3 square pyramids, an edgeedge with one OMg2Mn3 trigonal bipyramid, and edges with four OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Mn+3.33+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn3 square pyramids, corners with five OMgMn3 trigonal pyramids, edges with two equivalent OMg2Mn3 square pyramids, edges with two equivalent OMg2Mn3 trigonal bipyramids, and an edgeedge with one OMgMn3 trigonal pyramid.
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
MgMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with five equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, edges with five equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMg3Mn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra.
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
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
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.
Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 six equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.16 Å) and four longer (2.17 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 two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mg–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six equivalent OMg5Mn octahedra and edges with twelve OMg4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.16 Å. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. Both O–Mn bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.17 Å. Both O–Mn bond lengths are 2.17 Å.
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
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
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
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
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
MgMn2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 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 2.16 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.24 Å) and three longer (2.25 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, 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°. In the second O2- site, O2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
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
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
MgMn2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.74 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.10 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO5 trigonal bipyramids and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal pyramids that share corners with four equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn3 trigonal pyramids, and edges with two equivalent OMg2Mn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form OMg2Mn2 tetrahedra that share corners with two equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn3 trigonal pyramids, an edgeedge with one OMg2Mn2 tetrahedra, and edges with two equivalent OMg2Mn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms.
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.