Materials Data on Li2VCoO4 by Materials Project

Abstract

Li2VCoO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two 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 VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.18 Å) and two longer (2.28 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.07 Å) and four longer (2.13 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There is two shorter (1.91 Å) and four longer (2.03 Å) V–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.09 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent V4+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3V2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V4+, and two equivalent Co2+ atoms to form OLi3VCo2 octahedra that share corners with six equivalent OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedral tilt angles are 0°.