DOI: 10.17188/1300778
title: Materials Data on Li4V3CoO8 by Materials Project

description: Li4V3CoO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 CoO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.14 Å) and four longer (2.18 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–O bond distances ranging from 2.20–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six equivalent OLi3V2Co octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six equivalent OLi3V2Co octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six equivalent OLi3V2Co octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.