Materials Data on Li2Mn5O10 by Materials Project

Li2Mn5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Li–O bond distances ranging from 2.05–2.47 Å. There are three inequivalent Mn+3.60+ sites. In the first Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the second Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. In the third Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Mn–O bond distances ranging from 1.87–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.60+ atoms to form a mixture of distorted edge and corner-sharing OLiMn4 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn+3.60+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four Mn+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.60+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn+3.60+ atoms.