Materials Data on LiMn2(CoO4)2 by Materials Project

Abstract

LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.50+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom.