Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share a cornercorner with one MnF6 octahedra and edges with two LiF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 1.90–2.20 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 square pyramids that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, and edges with two LiF5 square pyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–F bond distances ranging from 1.97–2.75 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.68 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with three equivalent MnF6 octahedra and corners with two equivalent LiF6 square pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.06–2.39 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two LiF5 square pyramids, corners with three equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, and an edgeedge with one LiF6 square pyramid. There are a spread of Mn–F bond distances ranging from 2.03–2.31 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent FLi2Mn2 trigonal pyramids and an edgeedge with one FLi3Mn trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one Mn2+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the tenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms.