Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent MnF5 square pyramids, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one MnF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. Mn2+ is bonded to five F1- atoms to form MnF5 square pyramids that share corners with two equivalent MnF5 square pyramids, corners with four equivalent LiF4 tetrahedra, an edgeedge with one MnF5 square pyramid, and an edgeedge with one LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Mn2+ atoms.