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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
Li6(NiO2)13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. There are seven inequivalent Ni+3.54+ sites. In the first Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. In the second Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.86–2.08 Å. In the third Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ni–O bond distances ranging from 1.84–2.04 Å. In the fourth Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four LiO6 octahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.88 Å. In the fifth Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the sixth Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the seventh Ni+3.54+ site, Ni+3.54+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.54+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.54+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.54+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.54+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.54+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.54+ atoms.