Materials Data on Li2MnF5 by Materials Project

Abstract

Li2MnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (1.89 Å) and two longer (2.17 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn3+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom.