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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
Al4(FeO4)3(FeO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al4(FeO4)3 sheet oriented in the (0, 0, 1) direction and one FeO2 sheet oriented in the (0, 0, 1) direction. In the Al4(FeO4)3 sheet, 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 four equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Fe–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Al–O bond distances ranging from 1.69–1.85 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Fe and one Al atom to form a mixture of distorted corner and edge-sharing OAlFe3 tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the FeO2 sheet, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent 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
Y3Fe4GaO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and corners with four FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–O bond lengths are 1.90 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 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