Materials Data on Li3CrO4 by Materials Project

Abstract

Li3CrO4 crystallizes in the orthorhombic Cmc2_1 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 a mixture of distorted corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.16–2.56 Å. Cr5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.74–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom.