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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
La2LiFeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Li–O bond lengths are 2.05 Å. La is bonded in a 12-coordinate geometry to nine equivalent O atoms. There are a spread of La–O bond distances ranging from 2.47–2.77 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Fe–O bond lengths are 1.88 Å. O is bonded in a 2-coordinate geometry to one Li, three equivalent La, and one Fe atom.