Materials Data on Li2Mn3F8 by Materials Project

Abstract

Li2Mn3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra and corners with five MnF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–F bond distances ranging from 1.90–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with five MnF5 trigonal bipyramids, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.89–1.92 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with five LiF4 tetrahedra, a cornercorner with one MnF5 trigonal bipyramid, an edgeedge with one MnF6 octahedra, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 2.07–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one MnF5 trigonal bipyramid, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–F bond distances ranging from 2.05–2.15 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four LiF4 tetrahedra, corners with two equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one 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 in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.