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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
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
Fe3AlO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent O atoms. All Fe–Al bond lengths are 2.91 Å. Both Fe–O bond lengths are 2.06 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent OFe6 octahedra. O is bonded to six equivalent Fe atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
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