LiFeF4 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a T-shaped geometry to two equivalent Li(1) and one Fe(1) atom.
LiFeF4 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Both Li(1)-F(1) bond lengths are 2.23 Å. There are two shorter (1.97 Å) and two longer (2.03 Å) Li(1)-F(2) bond lengths. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Both Fe(1)-F(2) bond lengths are 1.89 Å. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe(1)-F(1) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a T-shaped geometry to two equivalent Li(1) and one Fe(1) atom.