Materials Data on Li2VCr3O8 by Materials Project
Li2VCr3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.95 Å) and three longer (2.03 Å) Li–O bond length. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All V–O bond lengths are 1.92 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Cr3+ atoms.