Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the tetragonal I-42d 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 2.01–2.29 Å. Fe3+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.