Materials Data on Li3Cr5O8 by Materials Project

Abstract

Li3Cr5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.19 Å) and two longer (2.21 Å) Li–O bond lengths. There are three inequivalent Cr+2.60+ sites. In the first Cr+2.60+ site, Cr+2.60+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.11 Å. In the second Cr+2.60+ site, Cr+2.60+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.15 Å. In the third Cr+2.60+ site, Cr+2.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.05 Å) and four longer (2.07 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr+2.60+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve equivalent OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Cr+2.60+ atoms to form OLi2Cr4 octahedra that share corners with six equivalent OLi2Cr4 octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.