DOI: 10.17188/1722290
title: Materials Data on Li3Co2Ni3O10 by Materials Project

description: Li3Co2Ni3O10 crystallizes in the monoclinic P2/m 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 a cornercorner with one CoO6 octahedra, corners with five NiO6 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 2–16°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.26 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 equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are three 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 a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.92 Å) and two longer (1.97 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is two shorter (1.89 Å) and four longer (1.90 Å) Co–O bond length. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five 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 3–14°. There are a spread of Ni–O bond distances ranging from 1.99–2.07 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is two shorter (1.87 Å) and four longer (1.98 Å) Ni–O bond length. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six 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 2–16°. There are a spread of Ni–O bond distances ranging from 1.97–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Co+3.50+, and two equivalent Ni+3.33+ atoms to form OLi3CoNi2 octahedra that share a cornercorner with one OLi3CoNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with six OLi3CoNi2 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+3.50+ and one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3CoNi2 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with six OLi3CoNi2 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with four equivalent OLi3Ni3 octahedra, edges with eight OLi3CoNi2 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with four equivalent OLi3Ni3 octahedra, edges with eight OLi3CoNi2 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+, one Co+3.50+, and two equivalent Ni+3.33+ atoms to form OLi3CoNi2 octahedra that share corners with two OLi3CoNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3CoNi2 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with six OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co+3.50+, and one Ni+3.33+ atom.