Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with four equivalent MnF4 tetrahedra. All Li–F bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with four equivalent MnF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Mn2+ is bonded to four equivalent F1- atoms to form MnF4 tetrahedra that share corners with eight LiF4 tetrahedra. All Mn–F bond lengths are 2.03 Å. F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom.