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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
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
Li7Fe3O10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (1.99 Å) and four longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 1.82–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form a mixture of distorted corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the second O site, O is bonded to three Li and three Fe atoms to form a mixture of distorted corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O site, O is bonded to six Li atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourth O site, O is bonded to four Li and two Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fifth O site, O is bonded to five Li and one Fe atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
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
Li(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with twelve FeO6 octahedra and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe3 trigonal bipyramids, and edges with four OLiFe3 trigonal pyramids. In the second O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with two OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe3 trigonal bipyramids, and edges with four OLiFe3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with two OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the fifth O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the sixth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with three OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the seventh O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with three OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the eighth O site, O is bonded in a 5-coordinate geometry to two Li and three Fe 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