Materials Data on Li3Ti2V2O8 by Materials Project

Abstract

Li3Ti2V2O8 crystallizes in the monoclinic C2/m 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 TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.21–2.26 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 VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ 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 LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (2.12 Å) and four longer (2.13 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent VO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.09 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and two V+2.50+ atoms to form OLi2TiV2 square pyramids that share corners with nine OLi2TiV2 square pyramids, edges with four equivalent OLi3Ti2V octahedra, and edges with four OLi2TiV2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+2.50+ atom to form OLi2Ti2V square pyramids that share corners with nine OLi2TiV2 square pyramids, edges with four equivalent OLi3Ti2V octahedra, and edges with four equivalent OLi2TiV2 square pyramids. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one V+2.50+ atom to form OLi3Ti2V octahedra that share corners with six equivalent OLi3Ti2V octahedra and edges with twelve OLi2TiV2 square pyramids. The corner-sharing octahedral tilt angles are 0°.