Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Fe site, Fe(2) is bonded to one O(2), one F(2), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. Both Fe(1)-O(1) bond lengths are 1.94 Å. All Fe(1)-F(1) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(2), one F(2), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-F(2) bond length is 2.05 Å. All Fe(2)-F(1) bond lengths are 2.15 Å. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. The Fe(3)-O(2) bond length is 1.93 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe(3)-O(1) bond length. The Fe(3)-F(2) bond length is 2.17 Å. Both Fe(3)-F(1) bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.