Li2FeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(2) and three equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.
Li2FeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(2) and three equivalent F(1) atoms. There is one shorter (1.93 Å) and one longer (2.41 Å) Li(1)-F(2) bond length. There are two shorter (1.92 Å) and one longer (2.05 Å) Li(1)-F(1) bond length. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form edge-sharing FeF6 octahedra. Both Fe(1)-F(1) bond lengths are 2.07 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Fe(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.