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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
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
NaMn3O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.30 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.30 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ 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 46–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the second Mn+3.67+ site, Mn+3.67+ 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 46–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal 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
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
Na4Mn9O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. There are nine inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ 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 50–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the second Mn+3.56+ site, Mn+3.56+ 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 50–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the ninth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.56+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Mn+3.56+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form a mixture of corner and edge-sharing ONa2Mn3 square pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form a mixture of distorted corner and edge-sharing ONa2Mn3 square pyramids. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Mn+3.56+ 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
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
Na3MnO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Na–O bond lengths are 2.33 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are one shorter (2.21 Å) and three longer (2.39 Å) Na–O bond lengths. In the third Na site, Na is bonded in a trigonal planar geometry to three equivalent O atoms. All Na–O bond lengths are 2.34 Å. Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.69 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and one Mn atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one Mn atom.
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