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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
LiMnF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ 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
LiMnF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (1.97 Å) and four longer (2.11 Å) Li–F bond lengths. Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.15–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 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
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