Materials Data on Li2Mn3F8 by Materials Project

Abstract

Li2Mn3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with five equivalent MnF5 trigonal bipyramids, 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 1.91–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF4 tetrahedra, corners with six equivalent MnF5 trigonal bipyramids, and edges with two equivalent LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.10–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with three equivalent MnF6 octahedra, corners with five equivalent LiF4 tetrahedra, and corners with two equivalent MnF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.