Materials Data on Li2MnCr3O8 by Materials Project

Abstract

Li2Cr3MnO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.23 Å) and two longer (2.27 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 two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two Li1+, two Cr4+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids.