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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
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
Mn8O17 is beta Vanadium nitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.92 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.93 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.94 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.94 Å. In the ninth O2- site, O2- is bonded in a body-centered cubic geometry to eight O2- 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
MnO4 is Silicon tetrafluoride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four mangan(iv)-hydroxyd molecules. Mn is bonded in a tetrahedral geometry to four equivalent O atoms. All Mn–O bond lengths are 1.62 Å. O is bonded in a single-bond geometry to one Mn atom.
MnO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms.
MnO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight manganese hydroxide (mn(oh)2) molecules. Mn4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.68 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom.
MnO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.84 Å) and four longer (2.12 Å) Mn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Mn atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Mn and one O atom. The O–O bond length is 1.37 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
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
Mn2O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn3+ site, Mn3+ 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 64–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn3+ site, Mn3+ 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 60–73°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.52 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.38 Å. In the seventh Mn3+ site, Mn3+ 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 40–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the eighth Mn3+ site, Mn3+ 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 39–73°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.93 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the eighth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.
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