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 F(7), two equivalent F(2), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the second Fe site, Fe(2) is bonded to one O(2), one F(5), one F(6), one F(8), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(4), one F(7), and one F(8) atom to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(3), one F(6), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(1), one F(2), one F(6), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. 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 trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(5) atom.
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 F(7), two equivalent F(2), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. The Fe(1)-O(1) bond length is 1.84 Å. The Fe(1)-F(7) bond length is 2.07 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Fe(1)-F(2) bond length. There is one shorter (2.02 Å) and one longer (2.05 Å) Fe(1)-F(4) bond length. In the second Fe site, Fe(2) is bonded to one O(2), one F(5), one F(6), one F(8), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The Fe(2)-O(2) bond length is 2.08 Å. The Fe(2)-F(5) bond length is 2.16 Å. The Fe(2)-F(6) bond length is 2.05 Å. The Fe(2)-F(8) bond length is 2.33 Å. There is one shorter (2.03 Å) and one longer (2.14 Å) Fe(2)-F(3) bond length. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(4), one F(7), and one F(8) atom to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. The Fe(3)-O(1) bond length is 2.01 Å. The Fe(3)-O(2) bond length is 1.81 Å. The Fe(3)-F(1) bond length is 1.99 Å. The Fe(3)-F(4) bond length is 2.37 Å. The Fe(3)-F(7) bond length is 2.14 Å. The Fe(3)-F(8) bond length is 2.07 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(3), one F(6), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Fe(4)-O(2) bond length is 2.02 Å. The Fe(4)-F(1) bond length is 2.26 Å. The Fe(4)-F(3) bond length is 2.12 Å. The Fe(4)-F(6) bond length is 2.15 Å. There is one shorter (2.06 Å) and one longer (2.16 Å) Fe(4)-F(5) bond length. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(1), one F(2), one F(6), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. The Fe(5)-O(1) bond length is 2.06 Å. The Fe(5)-F(1) bond length is 2.12 Å. The Fe(5)-F(2) bond length is 2.23 Å. The Fe(5)-F(6) bond length is 2.07 Å. The Fe(5)-F(7) bond length is 2.21 Å. The Fe(5)-F(8) bond length is 2.08 Å. 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 trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(5) atom.