DOI: 10.17188/1306307
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with two LiF4 tetrahedra, and an edgeedge with one MnF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.80–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with two LiF4 tetrahedra, and an edgeedge with one MnF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Li–F bond distances ranging from 1.80–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with two LiF4 tetrahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–F bond distances ranging from 1.87–1.90 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with five LiF4 tetrahedra, edges with two equivalent MnF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.07–2.33 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 2.06–2.40 Å. In the third Mn2+ site, Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four LiF4 tetrahedra, edges with two equivalent MnF6 octahedra, edges with two equivalent MnF7 pentagonal bipyramids, and edges with two LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.44 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three 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 trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.