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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
La2NiGaO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ni–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ga–O bond lengths are 1.98 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ni3+, and one Ga3+ atom.