Materials Data on Li6V5SbO12 by Materials Project
Li6V5SbO12 is Ilmenite-derived structured and 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 in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with five VO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. There are three inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.06–2.15 Å. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with six equivalent VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) V–O bond lengths. In the third V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with three equivalent VO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.08–2.13 Å. Sb3- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six equivalent VO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.20+, and one Sb3- atom. In the second O2- site, O2- is bonded to three Li1+ and three V+4.20+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three V+4.20+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.20+, and one Sb3- atom.