DOI: 10.17188/1299830
title: Materials Data on Li8Mn2O7 by Materials Project

description: Li8Mn2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, corners with three LiO4 trigonal pyramids, corners with three equivalent MnO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one MnO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one MnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.84–1.99 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with five LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi5Mn octahedra, edges with four OLi5Mn octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded to three Li1+ and two Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 51°. In the third O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with two OLi5Mn octahedra, a cornercorner with one OLi3Mn2 square pyramid, edges with two OLi5Mn octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 10–66°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi5Mn octahedra, edges with two equivalent OLi5Mn octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom.