DOI: 10.17188/1285433
title: Materials Data on Li15Mn21O43 by Materials Project

description: Li15Mn21O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (2.04 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with three LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with two equivalent MnO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.96 Å) and one longer (2.02 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (2.04 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two MnO5 square pyramids, corners with three equivalent LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with seven MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra, corners with three equivalent LiO5 square pyramids, and corners with six MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Li–O bond distances ranging from 1.83–2.12 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six MnO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten MnO6 octahedra and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with nine MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with seven MnO5 square pyramids, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eight MnO6 octahedra and corners with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO5 square pyramid, and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are twenty-one inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO5 square pyramid, corners with three equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.13 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids, edges with three MnO5 square pyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two MnO5 square pyramids, corners with three equivalent LiO4 tetrahedra, edges with two MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with five MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two MnO5 square pyramids, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with five MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two MnO5 square pyramids, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO5 square pyramid, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the tenth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two MnO5 square pyramids, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.84–2.04 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO5 square pyramid, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two MnO5 square pyramids, corners with three LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid, corners with four LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with three MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fourteenth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with three equivalent LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.14 Å. In the fifteenth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two MnO5 square pyramids, corners with three LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the sixteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one MnO5 square pyramid, and edges with four MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. In the seventeenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the eighteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the nineteenth Mn+3.38+ site, Mn+3.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid, corners with four LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with three MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the twentieth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the twenty-first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Mn+3.38+ atoms to form OLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, and edges with two OLiM