Materials Data on LiCr3O4 by Materials Project

Abstract

LiCr3O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.17 Å) Li–O bond lengths. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Cr–O bond distances ranging from 2.09–2.47 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.13 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Cr–O bond distances ranging from 2.09–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Cr+2.33+ atoms to form distorted OLiCr4 square pyramids that share corners with two equivalent OLiCr5 octahedra, corners with seven equivalent OLiCr4 square pyramids, edges with six equivalent OLiCr5 octahedra, and an edgeedge with one OLiCr4 square pyramid. The corner-sharing octahedra tilt angles range from 79–80°. In the second O2- site, O2- is bonded to one Li1+ and five Cr+2.33+ atoms to form OLiCr5 octahedra that share corners with six equivalent OLiCr5 octahedra, corners with two equivalent OLiCr4 square pyramids, edges with four equivalent OLiCr5 octahedra, and edges with six equivalent OLiCr4 square pyramids. The corner-sharing octahedral tilt angles are 0°.