Materials Data on Li3Mn2O4 by Materials Project

Abstract

Li3Mn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Li1+ and four O2- atoms to form LiLi2O4 tetrahedra that share corners with twelve MnO6 octahedra, corners with two equivalent LiLi2O4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Li–Li bond lengths are 1.87 Å. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with six MnO6 octahedra, and faces with two equivalent LiLi2O4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.20–2.27 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are four shorter (2.06 Å) and two longer (2.39 Å) Li–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiLi2O4 tetrahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.42 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent LiLi2O4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.99–2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms.