Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.
Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent F(1) atoms. There are three shorter (2.06 Å) and three longer (2.52 Å) Li(1)-F(1) bond lengths. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. Both Fe(1)-F(2) bond lengths are 2.08 Å. All Fe(1)-F(1) bond lengths are 2.10 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.