DOI: 10.17188/1295215
title: Materials Data on Li8Mn5O10 by Materials Project

description: Li8Mn5O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–70°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six MnO6 octahedra, corners with five LiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, edges with three MnO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–60°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–69°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Li–O bond distances ranging from 1.90–1.94 Å. In the sixth 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 1.94–2.43 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–62°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. There are five inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.57 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with six MnO6 octahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.45 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.54 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.33 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi3Mn3 octahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+2.40+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Mn+2.40+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–82°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.40+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi3Mn3 octahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–47°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.40+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and edges with three OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–47°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and edges with three OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.40+ atoms.