DOI: 10.17188/1294661
title: Materials Data on LiMnOF2 by Materials Project

description: LiMnOF2 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 three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with four MnO3F3 octahedra, corners with two equivalent LiO3F tetrahedra, and an edgeedge with one MnO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with five MnO3F3 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are one shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. There is one shorter (1.85 Å) and one longer (1.91 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with three MnO3F3 octahedra, a cornercorner with one MnO2F2 trigonal pyramid, corners with two equivalent LiO3F trigonal pyramids, and an edgeedge with one MnO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. The Li–F bond length is 1.83 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with four MnO3F3 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five MnO3F3 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnO3F3 octahedra, corners with two equivalent LiF4 tetrahedra, and a cornercorner with one MnO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnO3F3 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three MnO3F3 octahedra, corners with two equivalent LiF4 tetrahedra, and a cornercorner with one MnO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 1.89–2.03 Å. There are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two O2- and two F1- atoms to form MnO2F2 trigonal pyramids that share a cornercorner with one MnO3F3 octahedra, corners with three LiO3F tetrahedra, an edgeedge with one LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–O bond length. There is one shorter (1.94 Å) and one longer (2.02 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with five LiO2F2 tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with two equivalent MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.17 Å. There are two shorter (2.03 Å) and one longer (2.28 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with six LiO2F2 tetrahedra, a cornercorner with one MnO2F2 trigonal pyramid, and edges with two equivalent MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–1.96 Å. There are a spread of Mn–F bond distances ranging from 1.88–2.10 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.47 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.15 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.49 Å. In the sixth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with five LiO2F2 tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with four MnO2F4 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.15 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the seventh Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five LiO3F tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with three MnO3F3 octahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.95–2.25 Å. In the eighth Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with seven LiO2F2 tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with three MnO3F3 octahedra. There is one shorter (1.88 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.34 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted corner-sharing OLi2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra and a cornercorner with one OLi2Mn2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra and a cornercorner with one OLi2Mn2 trigonal pyramid. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom.