Materials Data on Li2Mn3O6 by Materials Project

Abstract

Li2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–44°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi3Mn3 octahedra, corners with three equivalent OLiMn3 trigonal pyramids, and edges with three equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.33+ atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent OLiMn3 trigonal pyramids, edges with six equivalent OLi3Mn3 octahedra, and edges with three equivalent OLiMn3 trigonal pyramids.