Materials Data on Li3FeF6 by Materials Project

Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent FeF6 octahedra. All Li–F bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share edges with three equivalent LiF6 octahedra. All Fe–F bond lengths are 1.95 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.