Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Fe site, Fe(2) is bonded to one O(6), one O(8), 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 49-52°. In the third Fe site, Fe(3) is bonded to one O(7), four equivalent O(3), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), four equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixth Fe site, Fe(6) is bonded to one O(6), one O(7), one O(8), two equivalent O(4), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are eight 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(5) 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. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms.
Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(5) bond length is 1.96 Å. Both Fe(1)-O(3) bond lengths are 1.98 Å. The Fe(1)-F(1) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one O(6), one O(8), 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 49-52°. The Fe(2)-O(6) bond length is 2.07 Å. The Fe(2)-O(8) bond length is 2.13 Å. All Fe(2)-O(3) bond lengths are 1.93 Å. In the third Fe site, Fe(3) is bonded to one O(7), four equivalent O(3), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(3)-O(7) bond length is 1.92 Å. All Fe(3)-O(3) bond lengths are 1.96 Å. The Fe(3)-F(2) bond length is 2.10 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), four equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. The Fe(4)-O(1) bond length is 1.94 Å. All Fe(4)-O(4) bond lengths are 1.94 Å. The Fe(4)-F(1) bond length is 2.11 Å. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Fe(5)-O(2) bond length is 2.10 Å. The Fe(5)-O(5) bond length is 2.10 Å. All Fe(5)-O(4) bond lengths are 1.96 Å. In the sixth Fe site, Fe(6) is bonded to one O(6), one O(7), one O(8), two equivalent O(4), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(6)-O(6) bond length is 1.96 Å. The Fe(6)-O(7) bond length is 1.93 Å. The Fe(6)-O(8) bond length is 1.94 Å. Both Fe(6)-O(4) bond lengths are 1.97 Å. The Fe(6)-F(2) bond length is 2.08 Å. There are eight 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(5) 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. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms.