Materials Data on Li2MnF5 by Materials Project

Abstract

Li2MnF5 crystallizes in the orthorhombic Pna2_1 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 a cornercorner with one LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.82–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.98 Å. Mn3+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 1.87–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.