Materials Data on Li2TiCr3O8 by Materials Project

Li2TiCr3O8 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 equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.33+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2TiCr2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent Cr+3.33+ atoms to form OLi2TiCr2 square pyramids that share corners with five equivalent OLi2TiCr2 square pyramids and edges with four equivalent OLi2Cr3 square pyramids.