Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Fe site, Fe(3) is bonded to one O(2), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The Fe(1)-O(2) bond length is 1.94 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe(1)-O(1) bond length. Both Fe(1)-O(3) bond lengths are 1.97 Å. The Fe(1)-F(1) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. Both Fe(2)-O(1) bond lengths are 2.02 Å. All Fe(2)-O(3) bond lengths are 1.95 Å. In the third Fe site, Fe(3) is bonded to one O(2), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(3)-O(2) bond length is 1.98 Å. All Fe(3)-O(3) bond lengths are 1.95 Å. The Fe(3)-F(1) bond length is 2.11 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.