Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), one F(4), and one F(5) atom to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the fourth Fe site, Fe(4) 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(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom.
Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. Both Fe(1)-O(3) bond lengths are 2.07 Å. Both Fe(1)-F(1) bond lengths are 2.19 Å. Both Fe(1)-F(5) bond lengths are 2.17 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. Both Fe(2)-O(2) bond lengths are 1.97 Å. Both Fe(2)-F(3) bond lengths are 2.05 Å. Both Fe(2)-F(4) bond lengths are 2.02 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), one F(4), and one F(5) atom to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. The Fe(3)-O(1) bond length is 1.91 Å. The Fe(3)-O(2) bond length is 1.96 Å. The Fe(3)-O(3) bond length is 1.91 Å. The Fe(3)-F(2) bond length is 2.52 Å. The Fe(3)-F(4) bond length is 2.18 Å. The Fe(3)-F(5) bond length is 2.11 Å. In the fourth Fe site, Fe(4) 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(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Both Fe(4)-O(1) bond lengths are 2.05 Å. Both Fe(4)-F(3) bond lengths are 2.19 Å. Both Fe(4)-F(4) bond lengths are 2.08 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. The Fe(5)-O(1) bond length is 1.89 Å. The Fe(5)-O(2) bond length is 1.94 Å. The Fe(5)-F(1) bond length is 2.03 Å. The Fe(5)-F(2) bond length is 2.11 Å. The Fe(5)-F(3) bond length is 2.06 Å. The Fe(5)-F(5) bond length is 2.10 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Both Fe(6)-O(3) bond lengths are 1.95 Å. Both Fe(6)-F(1) bond lengths are 2.07 Å. Both Fe(6)-F(2) bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom.