Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 crystallizes in the monoclinic C2/m 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 1.90–2.38 Å. Mn3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–F bond distances ranging from 1.83–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded to one Li1+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn3+ atom.