Materials Data on Li4MnF8 by Materials Project

Abstract

Li4MnF8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Li–F bond distances ranging from 2.02–2.19 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share edges with eight equivalent LiF6 octahedra. There is four shorter (1.82 Å) and two longer (1.89 Å) Mn–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Mn4+ atom to form corner-sharing FLi4Mn square pyramids. In the third F1- site, F1- is bonded in a T-shaped geometry to two equivalent Li1+ and one Mn4+ atom.