Materials Data on Li2Fe3F8 by Materials Project

Abstract

Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.06 Å) and three longer (2.52 Å) Li–F bond lengths. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe2+ atoms.