Materials Data on Li2MnCr3O8 by Materials Project

Abstract

Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Cr–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr4+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiMnCr2 trigonal pyramids, and edges with three equivalent OLiMnCr2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiMnCr2 trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiMnCr2 trigonal pyramids.