Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(3), one F(4), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(3), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), one F(5), one F(7), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(4), one F(6), one F(7), and two equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(2), one F(3), one F(5), and two equivalent F(8) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms.
Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(3), one F(4), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. The Fe(1)-O(1) bond length is 1.85 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-F(3) bond length is 2.10 Å. The Fe(1)-F(4) bond length is 2.15 Å. There is one shorter (2.07 Å) and one longer (2.13 Å) Fe(1)-F(6) bond length. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(3), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Fe(2)-O(2) bond length is 1.85 Å. The Fe(2)-F(1) bond length is 2.06 Å. The Fe(2)-F(3) bond length is 2.03 Å. The Fe(2)-F(5) bond length is 2.07 Å. The Fe(2)-F(7) bond length is 1.99 Å. The Fe(2)-F(8) bond length is 2.04 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), one F(5), one F(7), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-F(4) bond length is 2.19 Å. The Fe(3)-F(5) bond length is 2.21 Å. The Fe(3)-F(7) bond length is 2.17 Å. There is one shorter (2.07 Å) and one longer (2.10 Å) Fe(3)-F(2) bond length. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(4), one F(6), one F(7), and two equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. The Fe(4)-O(2) bond length is 2.08 Å. The Fe(4)-F(4) bond length is 2.02 Å. The Fe(4)-F(6) bond length is 2.17 Å. The Fe(4)-F(7) bond length is 2.18 Å. There is one shorter (2.08 Å) and one longer (2.19 Å) Fe(4)-F(1) bond length. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(2), one F(3), one F(5), and two equivalent F(8) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. The Fe(5)-O(1) bond length is 1.99 Å. The Fe(5)-F(2) bond length is 2.08 Å. The Fe(5)-F(3) bond length is 2.22 Å. The Fe(5)-F(5) bond length is 2.18 Å. There is one shorter (2.15 Å) and one longer (2.20 Å) Fe(5)-F(8) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms.