Materials Data on Li3(CoO2)4 by Materials Project

Abstract

Li3(CoO2)4 crystallizes in the triclinic P1 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.00–2.12 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There is four shorter (1.89 Å) and two longer (1.95 Å) Co–O bond length. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 2.04–2.13 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Co+3.25+ atoms to form OLi3Co2 square pyramids that share corners with nine OLi2Co3 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Co+3.25+ atoms to form OLi2Co3 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co+3.25+ atoms to form OLiCo4 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.25+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.25+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to one Li1+ and four Co+3.25+ atoms to form OLiCo4 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.25+ atoms to form OLi2Co3 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Co+3.25+ atoms to form OLi3Co2 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids.