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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
LiFeSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six FeO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–73°. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Fe3+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiFe2Si 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
LiFe2SiO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.35 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two equivalent Fe, and one Si atom. In the second O site, O is bonded to one Li, two equivalent Fe, and one Si atom to form corner-sharing OLiFe2Si tetrahedra. In the third O site, O is bonded to one Li, two equivalent Fe, and one Si atom to form distorted corner-sharing OLiFe2Si 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