Li2FeF4 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) 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 in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids.
Li2FeF4 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. Both Li(1)-F(1) bond lengths are 1.96 Å. There is one shorter (1.92 Å) and one longer (2.06 Å) Li(1)-F(2) 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 2.03 Å. All Fe(1)-F(2) bond lengths are 2.14 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids.