Materials Data on Li5Mn5O12 by Materials Project

Abstract

Li5Mn5O12 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 four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO4 trigonal pyramids, edges with six equivalent MnO6 octahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids, edges with three equivalent LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids and edges with six equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids.