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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
LiNiBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent NiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent LiO5 trigonal bipyramids, corners with four equivalent NiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.36 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one B3+ atom to form distorted corner-sharing OLiNi2B tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Ni2+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one B3+ atom to form distorted corner-sharing OLi2NiB 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