Materials Data on Li6CrO4 by Materials Project

Abstract

Li6CrO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CrO4 tetrahedra, corners with four LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, an edgeedge with one CrO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are two shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CrO4 tetrahedra, corners with four LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, an edgeedge with one CrO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are two shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with eight LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There is two shorter (1.90 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with eight LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There is two shorter (1.90 Å) and two longer (1.97 Å) Li–O bond length. Cr2+ is bonded to four O2- atoms to form distorted CrO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with four LiO4 trigonal pyramids. All Cr–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cr pentagonal bipyramids. In the second O2- site, O2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cr pentagonal bipyramids. In the third O2- site, O2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cr pentagonal bipyramids.