Materials Data on Li6CoNi9O20 by Materials Project

Abstract

Li6CoNi9O20 crystallizes in the monoclinic C2/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 corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. All Co–O bond lengths are 1.88 Å. There are five 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 three LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ni–O bond distances ranging from 1.86–1.93 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 three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.85–1.96 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (1.91 Å) Ni–O bond length. In the fourth 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 LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the fifth 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 four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share a cornercorner with one OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with two equivalent OLi2CoNi2 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, edges with three OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ni+3.33+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Co4+, and two equivalent Ni+3.33+ atoms to form a mixture of edge and corner-sharing OLi2CoNi2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and three equivalent Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with three OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3Ni3 octahedra, corners with two equivalent OLi2CoNi2 square pyramids, edges with three OLi3Ni3 octahedra, and edges with three OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co4+, and one Ni+3.33+ atom.