Materials Data on LiMn4O8 by Materials Project

Abstract

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Li–O bond lengths are 2.01 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra.