FeF3 crystallizes in the trigonal P321 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the second Fe site, Fe(2) is bonded to six equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms.
FeF3 crystallizes in the trigonal P321 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. All Fe(1)-F(1) bond lengths are 1.96 Å. All Fe(1)-F(2) bond lengths are 1.97 Å. In the second Fe site, Fe(2) is bonded to six equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Fe(2)-F(1) bond lengths are 1.97 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms.