Materials Data on Li2TiCrO4 by Materials Project

Abstract

Li2TiCrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.09 Å) and two longer (2.32 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (1.95 Å) and four longer (2.09 Å) Ti–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.06 Å) and four longer (2.10 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cr2+ atoms to form OLi3TiCr2 octahedra that share corners with six OLi3TiCr2 octahedra and edges with twelve OLi3Ti2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.10 Å) and one longer (2.32 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cr2+ atom to form OLi3Ti2Cr octahedra that share corners with six equivalent OLi3Ti2Cr octahedra and edges with twelve OLi3TiCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cr2+ atoms to form OLi3TiCr2 octahedra that share corners with six OLi3TiCr2 octahedra and edges with twelve OLi3Ti2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cr2+ atom to form OLi3Ti2Cr octahedra that share corners with six OLi3Ti2Cr octahedra and edges with twelve OLi3TiCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Li bond length is 2.21 Å. The O–Cr bond length is 2.06 Å.