Materials Data on LiCr2O4 by Materials Project

Abstract

LiCr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ 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 49–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ 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 49–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.