FeSO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, 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(2)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), 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 38°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. There are four 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 distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom.
FeSO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, 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(2)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(2) bond lengths are 2.01 Å. Both Fe(1)-F(1) bond lengths are 1.97 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), 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 38°. Both Fe(2)-O(3) bond lengths are 2.03 Å. Both Fe(2)-O(4) bond lengths are 2.03 Å. Both Fe(2)-F(1) bond lengths are 1.97 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(4) bond length is 1.49 Å. There are four 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 distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom.