Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(4) bond length is 2.00 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Fe(1)-O(3) 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(1), two equivalent O(2), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The Fe(2)-O(1) bond length is 1.93 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe(2)-O(2) bond length. There is one shorter (1.94 Å) and one longer (2.00 Å) Fe(2)-O(4) bond length. The Fe(2)-F(1) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. Both Fe(3)-O(1) bond lengths are 1.98 Å. Both Fe(3)-O(3) bond lengths are 1.98 Å. Both Fe(3)-F(1) bond lengths are 2.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.