FeSO4F crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms.
FeSO4F crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(2) bond lengths are 2.02 Å. Both Fe(1)-F(1) bond lengths are 1.96 Å. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 37°. Both S(1)-O(1) bond lengths are 1.49 Å. Both S(1)-O(2) bond lengths are 1.48 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms.