LiFeF4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to one F(2), one F(3), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a square co-planar geometry to one F(1), one F(4), one F(6), and one F(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(6), one F(7), and one F(8) atom to form distorted edge-sharing FeF6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form distorted edge-sharing FeF6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.
LiFeF4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to one F(2), one F(3), one F(5), and one F(8) atom. The Li(1)-F(2) bond length is 1.99 Å. The Li(1)-F(3) bond length is 2.02 Å. The Li(1)-F(5) bond length is 2.00 Å. The Li(1)-F(8) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a square co-planar geometry to one F(1), one F(4), one F(6), and one F(7) atom. The Li(2)-F(1) bond length is 2.03 Å. The Li(2)-F(4) bond length is 1.98 Å. The Li(2)-F(6) bond length is 2.04 Å. The Li(2)-F(7) bond length is 1.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(6), one F(7), and one F(8) atom to form distorted edge-sharing FeF6 octahedra. The Fe(1)-F(1) bond length is 2.10 Å. The Fe(1)-F(2) bond length is 1.86 Å. The Fe(1)-F(3) bond length is 1.99 Å. The Fe(1)-F(6) bond length is 1.99 Å. The Fe(1)-F(7) bond length is 1.86 Å. The Fe(1)-F(8) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form distorted edge-sharing FeF6 octahedra. The Fe(2)-F(1) bond length is 1.99 Å. The Fe(2)-F(3) bond length is 2.11 Å. The Fe(2)-F(4) bond length is 1.86 Å. The Fe(2)-F(5) bond length is 1.87 Å. The Fe(2)-F(6) bond length is 2.09 Å. The Fe(2)-F(8) bond length is 1.99 Å. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.