DOI: 10.17188/1727130
title: Materials Data on Li3Mn3CrO8 by Materials Project

description: Li3CrMn3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.22–2.31 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 CrO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the third 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 four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ 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 four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is two shorter (1.95 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ 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 four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the third Mn+2.33+ site, Mn+2.33+ 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 four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+2.33+ atoms to form OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve OLi2Mn2Cr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLi2Mn2Cr square pyramids, edges with four equivalent OLi3Mn3 octahedra, and edges with four OLi2Mn2Cr square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLi2Mn2Cr square pyramids, edges with four equivalent OLi3Mn3 octahedra, and edges with four OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLi2Mn2Cr square pyramids, edges with four equivalent OLi3Mn3 octahedra, and edges with four OLi2Mn2Cr square pyramids.