LiFeF3 crystallizes in the orthorhombic C222_1 space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.
LiFeF3 crystallizes in the orthorhombic C222_1 space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Both Li(1)-F(1) bond lengths are 2.04 Å. There are two shorter (2.01 Å) and two longer (2.02 Å) Li(1)-F(2) bond lengths. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Both Fe(1)-F(1) bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) Fe(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.