Materials Data on LiCr2O5 by Materials Project

Abstract

LiCr2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–O bond distances ranging from 1.62–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+4.50+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+4.50+ atoms.