Materials Data on LiMn8O16 by Materials Project

Abstract

LiMn8O16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. There are two inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms.