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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
CaMn3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 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 two equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Mn+3.33+ atoms. 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 in a 3-coordinate geometry to one Ca2+ and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.33+ atoms to form distorted OCa2Mn3 square pyramids that share corners with two equivalent OCaMn3 tetrahedra, edges with two equivalent OCa2Mn3 square pyramids, and edges with two equivalent OCaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mn+3.33+ atoms to form distorted OCaMn3 tetrahedra that share corners with two equivalent OCa2Mn3 square pyramids, corners with two equivalent OCaMn3 tetrahedra, and edges with two equivalent OCa2Mn3 square pyramids.
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
Ca2MnO3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. 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, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.38 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ca bond lengths are 2.29 Å. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Mn2+ atom to form a mixture of corner and edge-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mn bond lengths are 2.38 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
CaMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight CaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.70 Å) and six longer (2.83 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve 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. There are six shorter (2.70 Å) and six longer (2.78 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven CaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.88 Å) and three longer (1.93 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Mn4+ atoms.
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
CaMn4O8 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.84 Å. There are three 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 edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form distorted corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form distorted corner-sharing OCaMn3 tetrahedra. 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 distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms.
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