DOI: 10.17188/1652266
title: Materials Data on Li3Mn4O8 by Materials Project

description: Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with two MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with two MnO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–O bond distances ranging from 1.99–2.39 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with two MnO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with two MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.42 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with three MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.57 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, edges with three MnO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO5 square pyramids, corners with two MnO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent LiO5 trigonal bipyramids, corners with two MnO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent LiO5 trigonal bipyramids, corners with two MnO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.41 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO5 square pyramids, corners with two MnO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, edges with three MnO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with three MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.56 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six MnO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–82°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two LiO5 square pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.90–2.52 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, edges with four MnO6 octahedra, and a faceface with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, edges with four MnO6 octahedra, and a faceface with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two LiO5 square pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.90–2.52 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six MnO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–82°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLi2Mn3 square pyramids, corners with three OLiMn3 trigonal pyramids, an edgeedge with one OLi3Mn2 square pyramid, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLi3Mn2 square pyramids, corners with three OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ ato