Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom.
Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Fe(1)-O(2) bond length is 1.92 Å. Both Fe(1)-O(1) bond lengths are 1.95 Å. The Fe(1)-F(1) bond length is 2.01 Å. The Fe(1)-F(2) bond length is 2.06 Å. The Fe(1)-F(3) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both Fe(2)-O(2) bond lengths are 1.94 Å. Both Fe(2)-O(4) bond lengths are 1.98 Å. Both Fe(2)-F(1) bond lengths are 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-52°. The Fe(3)-O(2) bond length is 1.99 Å. Both Fe(3)-O(1) bond lengths are 2.00 Å. Both Fe(3)-O(3) bond lengths are 1.98 Å. The Fe(3)-F(1) bond length is 2.39 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Both Fe(4)-O(1) bond lengths are 1.94 Å. Both Fe(4)-O(4) bond lengths are 1.96 Å. The Fe(4)-F(2) bond length is 2.19 Å. The Fe(4)-F(3) bond length is 2.18 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Fe(5)-O(3) bond lengths are 1.92 Å. Both Fe(5)-F(2) bond lengths are 2.03 Å. Both Fe(5)-F(3) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom.