Materials Data on Li2V3O6 by Materials Project
Li2V3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are two shorter (2.18 Å) and four longer (2.19 Å) Li–O bond lengths. There are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.01 Å) and four longer (2.05 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids.