Materials Data on Li2V3Cr2O12 by Materials Project

Li2V3Cr2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr+3.50+ atom.