DOI: 10.17188/1306853
title: Materials Data on Li5(CoO2)4 by Materials Project

description: Li5(CoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Li–O bond distances ranging from 1.78–1.90 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.39 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Li–O bond distances ranging from 1.78–1.90 Å. There are eight inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the fifth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the sixth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the seventh Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the eighth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form distorted edge-sharing OLi3Co3 pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form distorted edge-sharing OLi3Co3 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms.