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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
Mn6OF11 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are nine inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.18–2.37 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both Mn–O bond lengths are 2.20 Å. There are a spread of Mn–F bond distances ranging from 2.21–2.34 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.30 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.23–2.34 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.22–2.36 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.25–2.32 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.14–2.42 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.17–2.38 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both Mn–O bond lengths are 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.52 Å. O2- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted corner and edge-sharing FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the sixth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the seventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the eighth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 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
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
Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.15 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.26 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.19 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.88 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.29 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ 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
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