DOI: 10.17188/1306658
title: Materials Data on Li3Co2(NiO4)2 by Materials Project

description: Li3Co2(NiO4)2 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 NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.05–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.13–2.19 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 two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. There is two shorter (1.87 Å) and four longer (1.88 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is four shorter (1.92 Å) and two longer (1.93 Å) Co–O bond length. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.97–2.03 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (1.95 Å) and two longer (2.08 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co+3.50+, and two Ni3+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2Co2Ni square pyramids, edges with four equivalent OLi3CoNi2 octahedra, and edges with four OLi2Co2Ni square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Co+3.50+, and one Ni3+ atom to form OLi2Co2Ni square pyramids that share corners with nine OLi2Co2Ni square pyramids, edges with four equivalent OLi3CoNi2 octahedra, and edges with four OLi2Co2Ni square pyramids. In the third O2- site, O2- is bonded to three Li1+, one Co+3.50+, and two Ni3+ atoms to form OLi3CoNi2 octahedra that share corners with six equivalent OLi3CoNi2 octahedra and edges with twelve OLi2Co2Ni square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, two Co+3.50+, and one Ni3+ atom to form OLi2Co2Ni square pyramids that share corners with nine OLi2Co2Ni square pyramids, edges with four equivalent OLi3CoNi2 octahedra, and edges with four OLi2Co2Ni square pyramids.