Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one F(1) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(4) and two equivalent F(2) atoms. Fe(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form edge-sharing FeF6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms.
Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one F(1) and two equivalent F(3) atoms. The Li(1)-F(1) bond length is 1.82 Å. Both Li(1)-F(3) bond lengths are 1.84 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(4) and two equivalent F(2) atoms. The Li(2)-F(4) bond length is 1.82 Å. Both Li(2)-F(2) bond lengths are 1.84 Å. Fe(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form edge-sharing FeF6 octahedra. The Fe(1)-F(2) bond length is 2.05 Å. The Fe(1)-F(3) bond length is 2.05 Å. Both Fe(1)-F(1) bond lengths are 2.13 Å. Both Fe(1)-F(4) bond lengths are 2.14 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms.