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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2NiO2 by Materials Project

Li2NiO2 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. Ni2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.92 Å. O2- is bonded to four equivalent Li1+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NiO2 by Materials Project

Li2NiO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six equivalent NiO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with three equivalent NiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There is three shorter (1.91 Å) and one longer (2.07 Å) Li–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ni–O bond lengths are 2.16 Å. O2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NiO2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)2 by Materials Project

LiNi2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three nickel dihydroxide molecules and one Li2NiO2 cluster. In the Li2NiO2 cluster, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.42 Å. Ni+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.44 Å. O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Ni+3.50+ atom.

36 MATERIALS SCIENCE↗