Materials Data on Li3V3SbO8 by Materials Project

Li3V3SbO8 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 VO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.19–2.30 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 SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.15 Å) and four longer (2.17 Å) V–O bond lengths. Sb2- is bonded to six O2- atoms to form SbO6 octahedra that share edges with six LiO6 octahedra and edges with six VO6 octahedra. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V5+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi2V2Sb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two V5+, and one Sb2- atom to form OLi2V2Sb square pyramids that share corners with nine OLi2V2Sb square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four OLi2V2Sb square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent V5+, and one Sb2- atom to form OLi2V2Sb square pyramids that share corners with nine OLi2V2Sb square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four equivalent OLi2V2Sb square pyramids.