DOI: 10.17188/1308828
title: Materials Data on Li2MnCr2O6 by Materials Project

description: Li2Cr2MnO6 crystallizes in the monoclinic C2/m 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 a cornercorner with one MnO6 octahedra, corners with five CrO6 octahedra, edges with two MnO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.17–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.16–2.24 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is two shorter (1.91 Å) and four longer (1.99 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Cr4+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Mn2+ atom to form OLi2MnCr2 square pyramids that share corners with nine OLi2MnCr2 square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Mn2+ atoms to form a mixture of corner and edge-sharing OLi2Mn2Cr square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi2Mn2Cr square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Cr4+ atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids.