DOI: 10.17188/1295361
title: Materials Data on Li3(NiO2)4 by Materials Project

description: Li3(NiO2)4 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 equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent Ni+3.25+ sites. In the first Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the second Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six LiO6 octahedra and edges with six NiO6 octahedra. All Ni–O bond lengths are 1.87 Å. In the third Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the fourth Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is four shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.25+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve OLiNi4 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ni+3.25+ atoms to form OLiNi4 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.25+ atoms to form OLi2Ni3 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLiNi4 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ni+3.25+ atoms to form OLi3Ni2 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLiNi4 square pyramids.