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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
Li5FeO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. The Li–F bond length is 1.89 Å. In the third Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. The Li–F bond length is 1.96 Å. In the fourth Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. The Li–F bond length is 2.00 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. The Li–F bond length is 1.89 Å. Fe is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Fe–O bond distances ranging from 1.82–1.88 Å. The Fe–F bond length is 2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent FLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–66°. In the second O site, O is bonded in a 5-coordinate geometry to four Li and one Fe atom. In the third O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share a cornercorner with one OLi4Fe trigonal bipyramid, corners with three equivalent FLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one FLi4Fe trigonal bipyramid, and edges with two equivalent OLi4Fe trigonal bipyramids. In the fourth O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share a cornercorner with one FLi4Fe trigonal bipyramid, corners with three equivalent OLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one OLi4Fe trigonal bipyramid, and edges with two equivalent FLi4Fe trigonal bipyramids. F is bonded to four Li and one Fe atom to form distorted FLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent OLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–72°.
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
Li5FeO3F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with four FeO3F tetrahedra and corners with ten LiO2F2 tetrahedra. There are one shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with eight LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two equivalent LiO4 tetrahedra. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. The Li–F bond length is 1.89 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with ten LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with eight LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. The Li–F bond length is 1.89 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with ten LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.99 Å) Li–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and one F1- atom to form distorted FeO3F tetrahedra that share corners with ten LiO2F2 tetrahedra and edges with three LiO4 tetrahedra. There are two shorter (1.94 Å) and one longer (2.08 Å) Fe–O bond lengths. The Fe–F bond length is 2.26 Å. In the second Fe2+ site, Fe2+ is bonded to three O2- and one F1- atom to form distorted FeO3F tetrahedra that share corners with ten LiO2F2 tetrahedra and edges with three LiO3F tetrahedra. There are two shorter (1.94 Å) and one longer (2.09 Å) Fe–O bond lengths. The Fe–F bond length is 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ 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
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