Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one F(10), one F(13), one F(2), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(7)O2F4 octahedra, corners with two equivalent Fe(8)OF5 octahedra, corners with four equivalent Fe(10)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. In the second Fe site, Fe(2) is bonded to one O(3), one F(11), one F(15), one F(4), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(9)O2F4 octahedra, corners with two equivalent Fe(8)OF5 octahedra, corners with four equivalent Fe(6)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 44-53°. In the third Fe site, Fe(3) is bonded to one O(4), one F(1), one F(12), one F(3), one F(7), and one F(8) atom to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(11), one F(14), one F(4), one F(5), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(7)O2F4 octahedra, corners with two equivalent Fe(6)OF5 octahedra, corners with four equivalent Fe(9)O2F4 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 42-59°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(10), one F(16), one F(5), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(9)O2F4 octahedra, corners with two equivalent Fe(10)OF5 octahedra, corners with four equivalent Fe(7)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 44-58°. In the sixth Fe site, Fe(6) is bonded to one O(3), one F(1), one F(14), one F(15), one F(4), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(9)O2F4 octahedra, and  an edgeedge with one Fe(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the seventh Fe site, Fe(7) is bonded to one O(1), one O(2), one F(13), one F(16), one F(6), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(9)O2F4 octahedra, and  an edgeedge with one Fe(10)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the eighth Fe site, Fe(8) is bonded to one O(4), one F(1), one F(12), one F(15), one F(2), and one F(7) atom to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the ninth Fe site, Fe(9) is bonded to one O(2), one O(3), one F(11), one F(14), one F(16), and one F(5) atom to form FeO2F4 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(7)O2F4 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the tenth Fe site, Fe(10) is bonded to one O(1), one F(10), one F(12), one F(13), one F(2), and one F(3) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(7)O2F4 octahedra, and  an edgeedge with one Fe(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(7) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(9) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(8) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(8) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(10), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(9) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Fe(10), one Fe(3), and one Fe(8) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(10), and one Fe(7) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(9) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Fe(5), one Fe(7), and one Fe(9) atom.
Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one F(10), one F(13), one F(2), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(7)O2F4 octahedra, corners with two equivalent Fe(8)OF5 octahedra, corners with four equivalent Fe(10)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. The Fe(1)-O(4) bond length is 1.83 Å. The Fe(1)-F(10) bond length is 2.01 Å. The Fe(1)-F(13) bond length is 2.02 Å. The Fe(1)-F(2) bond length is 2.00 Å. The Fe(1)-F(3) bond length is 2.05 Å. The Fe(1)-F(6) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded to one O(3), one F(11), one F(15), one F(4), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(9)O2F4 octahedra, corners with two equivalent Fe(8)OF5 octahedra, corners with four equivalent Fe(6)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 44-53°. The Fe(2)-O(3) bond length is 1.88 Å. The Fe(2)-F(11) bond length is 2.08 Å. The Fe(2)-F(15) bond length is 2.05 Å. The Fe(2)-F(4) bond length is 2.01 Å. The Fe(2)-F(7) bond length is 2.00 Å. The Fe(2)-F(8) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(4), one F(1), one F(12), one F(3), one F(7), and one F(8) atom to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Fe(3)-O(4) bond length is 2.05 Å. The Fe(3)-F(1) bond length is 2.08 Å. The Fe(3)-F(12) bond length is 2.05 Å. The Fe(3)-F(3) bond length is 2.18 Å. The Fe(3)-F(7) bond length is 2.24 Å. The Fe(3)-F(8) bond length is 2.16 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(11), one F(14), one F(4), one F(5), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(7)O2F4 octahedra, corners with two equivalent Fe(6)OF5 octahedra, corners with four equivalent Fe(9)O2F4 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 42-59°. The Fe(4)-O(2) bond length is 2.01 Å. The Fe(4)-F(11) bond length is 2.19 Å. The Fe(4)-F(14) bond length is 2.11 Å. The Fe(4)-F(4) bond length is 2.17 Å. The Fe(4)-F(5) bond length is 2.14 Å. The Fe(4)-F(9) bond length is 2.11 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(10), one F(16), one F(5), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(9)O2F4 octahedra, corners with two equivalent Fe(10)OF5 octahedra, corners with four equivalent Fe(7)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 44-58°. The Fe(5)-O(1) bond length is 1.98 Å. The Fe(5)-F(10) bond length is 2.16 Å. The Fe(5)-F(16) bond length is 2.11 Å. The Fe(5)-F(5) bond length is 2.17 Å. The Fe(5)-F(6) bond length is 2.18 Å. The Fe(5)-F(9) bond length is 2.18 Å. In the sixth Fe site, Fe(6) is bonded to one O(3), one F(1), one F(14), one F(15), one F(4), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(9)O2F4 octahedra, and  an edgeedge with one Fe(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. The Fe(6)-O(3) bond length is 2.09 Å. The Fe(6)-F(1) bond length is 2.08 Å. The Fe(6)-F(14) bond length is 2.12 Å. The Fe(6)-F(15) bond length is 2.21 Å. The Fe(6)-F(4) bond length is 2.12 Å. The Fe(6)-F(8) bond length is 2.14 Å. In the seventh Fe site, Fe(7) is bonded to one O(1), one O(2), one F(13), one F(16), one F(6), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(9)O2F4 octahedra, and  an edgeedge with one Fe(10)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. The Fe(7)-O(1) bond length is 1.85 Å. The Fe(7)-O(2) bond length is 1.94 Å. The Fe(7)-F(13) bond length is 2.12 Å. The Fe(7)-F(16) bond length is 2.27 Å. The Fe(7)-F(6) bond length is 2.08 Å. The Fe(7)-F(9) bond length is 2.04 Å. In the eighth Fe site, Fe(8) is bonded to one O(4), one F(1), one F(12), one F(15), one F(2), and one F(7) atom to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(8)-O(4) bond length is 2.03 Å. The Fe(8)-F(1) bond length is 2.13 Å. The Fe(8)-F(12) bond length is 2.07 Å. The Fe(8)-F(15) bond length is 2.19 Å. The Fe(8)-F(2) bond length is 2.15 Å. The Fe(8)-F(7) bond length is 2.21 Å. In the ninth Fe site, Fe(9) is bonded to one O(2), one O(3), one F(11), one F(14), one F(16), and one F(5) atom to form FeO2F4 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(7)O2F4 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Fe(9)-O(2) bond length is 1.90 Å. The Fe(9)-O(3) bond length is 1.94 Å. The Fe(9)-F(11) bond length is 2.09 Å. The Fe(9)-F(14) bond length is 2.15 Å. The Fe(9)-F(16) bond length is 2.13 Å. The Fe(9)-F(5) bond length is 2.00 Å. In the tenth Fe site, Fe(10) is bonded to one O(1), one F(10), one F(12), one F(13), one F(2), and one F(3) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(7)O2F4 octahedra, and  an edgeedge with one Fe(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. The Fe(10)-O(1) bond length is 2.02 Å. The Fe(10)-F(10) bond length is 2.11 Å. The Fe(10)-F(12) bond length is 2.18 Å. The Fe(10)-F(13) bond length is 2.21 Å. The Fe(10)-F(2) bond length is 2.13 Å. The Fe(10)-F(3) bond length is 2.08 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(7) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(9) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(8) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(8) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(10), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(9) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Fe(10), one Fe(3), and one Fe(8) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(10), and one Fe(7) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(9) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Fe(5), one Fe(7), and one Fe(9) atom.