Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Fe(2)O2F4 octahedra, corners with five equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with three equivalent Fe(4)O2F4 octahedra, corners with five equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with six equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Fe(2)O2F4 octahedra, corners with five equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. The Fe(1)-F(3) bond length is 2.01 Å. The Fe(1)-F(4) bond length is 2.02 Å. Both Fe(1)-F(1) bond lengths are 2.13 Å. Both Fe(1)-F(2) bond lengths are 2.14 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. Both Fe(2)-O(1) bond lengths are 1.95 Å. Both Fe(2)-F(1) bond lengths are 2.08 Å. Both Fe(2)-F(4) bond lengths are 2.04 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with three equivalent Fe(4)O2F4 octahedra, corners with five equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. The Fe(3)-O(1) bond length is 2.02 Å. The Fe(3)-F(4) bond length is 2.20 Å. Both Fe(3)-F(2) bond lengths are 2.18 Å. There is one shorter (2.11 Å) and one longer (2.14 Å) Fe(3)-F(3) bond length. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with six equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. Both Fe(4)-O(1) bond lengths are 1.97 Å. All Fe(4)-F(2) bond lengths are 2.04 Å. O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.