Materials Data on Li5Mn2CrO8 by Materials Project

Abstract

Li5CrMn2O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.09 Å) and four longer (2.14 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are two shorter (2.05 Å) and four longer (2.06 Å) Li–O bond lengths. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.00 Å) and two longer (2.02 Å) Cr–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr6+, and one Mn+2.50+ atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Cr6+, and two equivalent Mn+2.50+ atoms to form OLi3Mn2Cr octahedra that share corners with six equivalent OLi3Mn2Cr octahedra and edges with twelve OLi4MnCr octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+2.50+ atoms to form OLi4Mn2 octahedra that share corners with six equivalent OLi4Mn2 octahedra and edges with twelve OLi4MnCr octahedra. The corner-sharing octahedral tilt angles are 0°.