LiFeF4 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F4 tetrahedra. Fe(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form FeF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) 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 bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom.
LiFeF4 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F4 tetrahedra. The Li(1)-F(1) bond length is 1.95 Å. The Li(1)-F(2) bond length is 1.90 Å. The Li(1)-F(3) bond length is 1.89 Å. The Li(1)-F(4) bond length is 1.89 Å. Fe(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form FeF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra. The Fe(1)-F(1) bond length is 1.85 Å. The Fe(1)-F(2) bond length is 1.85 Å. The Fe(1)-F(3) bond length is 1.85 Å. The Fe(1)-F(4) bond length is 1.84 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) 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 bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom.