Materials Data on Li4Mn3CoO8 by Materials Project

Abstract

Li4Mn3CoO8 is beta Polonium-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–O bond lengths are 2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are two shorter (2.08 Å) and four longer (2.23 Å) Li–O bond lengths. Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are four shorter (2.00 Å) and two longer (2.14 Å) Mn–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Co–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve equivalent OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six equivalent OLi3Mn2Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.