Fe3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with six equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), and two equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with six equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the fourth Fe site, Fe(4) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted 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 distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. 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(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with six equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-F(1) bond length is 2.06 Å. The Fe(1)-F(2) bond length is 2.05 Å. The Fe(1)-F(4) bond length is 2.12 Å. There is one shorter (2.04 Å) and one longer (2.24 Å) Fe(1)-F(5) bond length. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Fe(2)-O(1) bond lengths are 1.93 Å. Both Fe(2)-F(3) bond lengths are 2.07 Å. Both Fe(2)-F(4) bond lengths are 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), and two equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with six equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Fe(3)-O(1) bond length is 2.02 Å. The Fe(3)-F(2) bond length is 2.14 Å. The Fe(3)-F(3) bond length is 2.13 Å. The Fe(3)-F(5) bond length is 2.18 Å. There is one shorter (2.13 Å) and one longer (2.16 Å) Fe(3)-F(1) bond length. In the fourth Fe site, Fe(4) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. Both Fe(4)-F(2) bond lengths are 2.12 Å. Both Fe(4)-F(3) bond lengths are 2.11 Å. Both Fe(4)-F(4) bond lengths are 2.04 Å. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted 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 distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. 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(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.