FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(3), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms.
FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Both Fe(1)-O(1) bond lengths are 1.99 Å. Both Fe(1)-O(3) bond lengths are 1.99 Å. The Fe(1)-F(1) bond length is 2.08 Å. The Fe(1)-F(2) bond length is 2.13 Å. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(3), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Fe(2)-O(1) bond length is 1.90 Å. Both Fe(2)-O(2) bond lengths are 1.96 Å. The Fe(2)-F(3) bond length is 2.16 Å. Both Fe(2)-F(2) bond lengths are 2.12 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Fe(3)-O(2) bond length is 1.92 Å. The Fe(3)-O(3) bond length is 1.88 Å. Both Fe(3)-F(1) bond lengths are 2.09 Å. Both Fe(3)-F(3) bond lengths are 2.08 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms.