DOI: 10.17188/1284709
title: Materials Data on LiMn12O24 by Materials Project

description: LiMn12O24 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. There are seven inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ 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. In the second Mn+3.92+ site, Mn+3.92+ 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 1.94–1.98 Å. In the third Mn+3.92+ site, Mn+3.92+ 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 1.95–1.98 Å. In the fourth Mn+3.92+ site, Mn+3.92+ 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 is five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.92+ site, Mn+3.92+ 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 is four shorter (1.96 Å) and two longer (2.00 Å) Mn–O bond length. In the sixth Mn+3.92+ site, Mn+3.92+ 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. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms.