Materials Data on LiMnCr2O6 by Materials Project

Abstract

LiCr2MnO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five 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 12–18°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2MnCr2 square pyramids and edges with four OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Mn2+ atom.