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 O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with four equivalent Fe(1)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 49-58°. O(1) is bonded in a trigonal planar geometry to one Fe(1), 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(3) 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(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms.
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 O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-F(3) bond length is 2.08 Å. Both Fe(1)-F(1) bond lengths are 2.09 Å. Both Fe(1)-F(2) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. Both Fe(2)-F(4) bond lengths are 2.06 Å. All Fe(2)-F(2) bond lengths are 2.14 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. Both Fe(3)-O(1) bond lengths are 1.90 Å. Both Fe(3)-F(1) bond lengths are 2.09 Å. Both Fe(3)-F(3) bond lengths are 2.08 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with four equivalent Fe(1)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 49-58°. The Fe(4)-O(1) bond length is 2.05 Å. The Fe(4)-F(3) bond length is 2.22 Å. Both Fe(4)-F(2) bond lengths are 2.13 Å. Both Fe(4)-F(4) bond lengths are 2.12 Å. O(1) is bonded in a trigonal planar geometry to one Fe(1), 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(3) 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(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms.