Materials Data on Li3Cr(CoO3)2 by Materials Project
Li3Cr(CoO3)2 is alpha Po-derived structured and 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 a cornercorner with one CrO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.04–2.18 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 CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.18 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Cr–O bond lengths are 2.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Co2+ atoms to form OLi3CrCo2 octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr5+, and one Co2+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Cr5+, and one Co2+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Co2+ atoms to form OLi3CrCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.