LiFeF4 crystallizes in the tetragonal I-42d space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. 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 distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom.
LiFeF4 crystallizes in the tetragonal I-42d space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Both Li(1)-F(1) bond lengths are 2.29 Å. There are two shorter (2.01 Å) and two longer (2.19 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 corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. Both Fe(1)-F(2) bond lengths are 1.91 Å. There are two shorter (1.98 Å) and two longer (2.00 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 distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom.