Materials Data on Li3V2O6 by Materials Project
Li3V2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two V+4.50+ atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two V+4.50+ atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two V+4.50+ atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two V+4.50+ atoms to form a mixture of distorted corner and edge-sharing OLi3V2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two V+4.50+ atoms to form a mixture of distorted corner and edge-sharing OLi3V2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two V+4.50+ atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids.