LiFeF5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 square pyramids that share corners with five equivalent Fe(1)F5 square pyramids. Fe(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeF5 square pyramids that share corners with five equivalent Li(1)F5 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom.
LiFeF5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 square pyramids that share corners with five equivalent Fe(1)F5 square pyramids. The Li(1)-F(3) bond length is 1.93 Å. Both Li(1)-F(1) bond lengths are 2.07 Å. Both Li(1)-F(2) bond lengths are 2.07 Å. Fe(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeF5 square pyramids that share corners with five equivalent Li(1)F5 square pyramids. The Fe(1)-F(3) bond length is 1.84 Å. Both Fe(1)-F(1) bond lengths are 1.79 Å. Both Fe(1)-F(2) bond lengths are 1.81 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom.