Fe3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1) and four equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with six equivalent Fe(4)F6 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 one F(3), one F(4), and four equivalent F(2) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are four 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(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms.
Fe3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1) and four equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe(1)-F(1) bond lengths are 2.03 Å. All Fe(1)-F(4) bond lengths are 2.13 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Both Fe(2)-O(1) bond lengths are 2.09 Å. All Fe(2)-F(1) bond lengths are 2.12 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with six equivalent Fe(4)F6 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 1.91 Å. Both Fe(3)-F(2) bond lengths are 2.03 Å. Both Fe(3)-F(3) bond lengths are 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one F(3), one F(4), and four equivalent F(2) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. The Fe(4)-F(3) bond length is 2.06 Å. The Fe(4)-F(4) bond length is 2.04 Å. All Fe(4)-F(2) bond lengths are 2.14 Å. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are four 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(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms.