DOI: 10.17188/1306595
title: Materials Data on Li4Co2Ni3O10 by Materials Project

description: Li4Co2Ni3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.98–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co4+, and three Ni+2.67+ atoms to form OLi2CoNi3 octahedra that share corners with two OLi2CoNi3 octahedra, corners with four OLi3Co2 square pyramids, edges with five OLi2CoNi3 octahedra, and edges with seven OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Co4+ atoms to form OLi3Co2 square pyramids that share corners with three OLi2CoNi3 octahedra, corners with six OLi2CoNi2 square pyramids, edges with three OLi2CoNi3 octahedra, and edges with five OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co4+, and three Ni+2.67+ atoms to form OLi2CoNi3 octahedra that share corners with two OLi2CoNi3 octahedra, corners with four OLi3Co2 square pyramids, edges with six OLi2CoNi3 octahedra, and edges with six OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two Li1+, one Co4+, and two Ni+2.67+ atoms to form OLi2CoNi2 square pyramids that share corners with two OLi2CoNi3 octahedra, corners with seven OLi3Co2 square pyramids, edges with six OLi2CoNi3 octahedra, and edges with two OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 11–13°. In the fifth O2- site, O2- is bonded to three Li1+, one Co4+, and one Ni+2.67+ atom to form OLi3CoNi square pyramids that share corners with three OLi2CoNi3 octahedra, corners with six OLi3Co2 square pyramids, edges with four OLi2CoNi3 octahedra, and edges with four OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°.