LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two 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 150 degrees geometry to two equivalent Fe(1) atoms.
LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Both Li(1)-F(1) bond lengths are 1.84 Å. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Fe(1)-F(1) bond lengths are 1.92 Å. There are two shorter (1.98 Å) and two longer (1.99 Å) Fe(1)-F(2) bond lengths. There are two 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 150 degrees geometry to two equivalent Fe(1) atoms.