DOI: 10.17188/1294782
title: Materials Data on Li4Mn3OF8 by Materials Project

description: Li4Mn3OF8 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 to four F1- atoms to form LiF4 tetrahedra that share corners with two MnOF5 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with three LiOF3 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Li–F bond distances ranging from 1.84–1.91 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. The Li–O bond length is 1.86 Å. There is two shorter (1.88 Å) and one longer (1.93 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four MnOF5 octahedra, corners with two LiOF3 tetrahedra, and a cornercorner with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–77°. There are a spread of Li–F bond distances ranging from 1.85–1.91 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.92 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with two MnOF5 octahedra, corners with four LiF4 tetrahedra, and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. The Li–O bond length is 1.86 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Li–F bond length. In the seventh Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with four LiOF3 tetrahedra, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 73°. The Li–O bond length is 1.86 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the eighth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra, corners with two LiF4 tetrahedra, and a cornercorner with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 70–80°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnOF5 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. In the eleventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, and corners with four LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Li–F bond distances ranging from 1.85–1.88 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnOF5 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with three LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Li–F bond distances ranging from 1.86–1.89 Å. There are nine inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.50 Å. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share a cornercorner with one MnO2F4 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, corners with six LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, an edgeedge with one MnOF5 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.50 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.55 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.22–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 pentagonal pyramids that share corners with three MnOF5 octahedra and corners with eight LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.21–2.25 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.19–2.46 Å. In the seventh Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share a cornercorner with one MnOF5 pentagonal pyramid, corners with six LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, an edgeedge with one MnOF5 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.51 Å. In the eighth Mn2+ site, Mn2+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share a cornercorner with one MnOF5 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, corners with seven LiOF3 tetrahedra, and edges with two LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.09 Å) and one longer (2.10 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.20–2.49 Å. In the ninth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three FLi2Mn2 tetrahedra, and an edgeedge with one FLi2Mn2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and corners with three FLi2Mn2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share corners with three FLi2Mn2 tetrahedra. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one FLi2Mn2 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with three OLiMn3 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the eleventh F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and two Mn2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Mn2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Mn2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eighteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the nineteenth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the twenty-fourth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form FLi2Mn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and a cornercorner with one FLi2Mn2 tetrahedra.