DOI: 10.17188/1206831
title: Materials Data on Li7Mn11O24 by Materials Project

description: Li7Mn11O24 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the second Li1+ site, 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 53–63°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and faces with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. There are seven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.98 Å) and two longer (2.29 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, and corners with three OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, corners with three OLiMn3 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms.