Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(4) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with eight equivalent Fe(3)O2F4 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Fe site, Fe(2) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent F(2) and four equivalent F(5) atoms to form FeF6 octahedra that share corners with eight equivalent Fe(2)OF5 octahedra and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) 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.
Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(4) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with eight equivalent Fe(3)O2F4 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Both Fe(1)-F(4) bond lengths are 2.07 Å. All Fe(1)-F(3) bond lengths are 2.14 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Fe(2)-O(1) bond length is 2.04 Å. The Fe(2)-F(5) bond length is 2.05 Å. Both Fe(2)-F(1) bond lengths are 2.18 Å. Both Fe(2)-F(2) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Both Fe(3)-O(1) bond lengths are 1.92 Å. The Fe(3)-F(1) bond length is 1.99 Å. The Fe(3)-F(3) bond length is 2.06 Å. Both Fe(3)-F(4) bond lengths are 2.21 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent F(2) and four equivalent F(5) atoms to form FeF6 octahedra that share corners with eight equivalent Fe(2)OF5 octahedra and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Fe(4)-F(2) bond lengths are 2.04 Å. All Fe(4)-F(5) bond lengths are 2.13 Å. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) 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.