LiFeF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. Fe(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Fe(1) atoms.
LiFeF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Li(1)-F(1) bond lengths are 2.01 Å. All Li(1)-F(2) bond lengths are 2.09 Å. Fe(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. Both Fe(1)-F(1) bond lengths are 2.12 Å. There are four shorter (2.21 Å) and two longer (2.52 Å) Fe(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Fe(1) atoms.