Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(6), one O(7), two equivalent O(1), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(7), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Fe site, Fe(3) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(5), one O(6), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) 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(1), one Fe(2), and one Fe(4) atom.
Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(6), one O(7), two equivalent O(1), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(6) bond length is 1.95 Å. The Fe(1)-O(7) bond length is 1.97 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe(1)-O(1) bond length. The Fe(1)-F(1) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(7), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Fe(2)-O(4) bond length is 1.95 Å. The Fe(2)-O(5) bond length is 1.93 Å. The Fe(2)-O(7) bond length is 1.96 Å. There is one shorter (1.94 Å) and one longer (1.98 Å) Fe(2)-O(3) bond length. The Fe(2)-F(1) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Fe(3)-O(3) bond length is 1.94 Å. The Fe(3)-O(5) bond length is 1.94 Å. The Fe(3)-O(6) bond length is 2.05 Å. The Fe(3)-O(7) bond length is 1.97 Å. There is one shorter (1.95 Å) and one longer (2.09 Å) Fe(3)-O(4) bond length. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(5), one O(6), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(4)-O(1) bond length is 1.94 Å. The Fe(4)-O(5) bond length is 2.02 Å. The Fe(4)-O(6) bond length is 1.95 Å. There is one shorter (1.94 Å) and one longer (2.01 Å) Fe(4)-O(2) bond length. The Fe(4)-F(1) bond length is 2.05 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) 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(1), one Fe(2), and one Fe(4) atom.