Materials Data on Li6MnO4 by Materials Project

Abstract

Li6MnO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. O2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi6Mn pentagonal bipyramids.