Fe4O5F3 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(2), two equivalent O(5), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(5)O3F3 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 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(1), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3), 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(2), 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(3), and one Fe(5) atom.
Fe4O5F3 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(2), two equivalent O(5), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. Both Fe(1)-O(2) bond lengths are 2.01 Å. Both Fe(1)-O(5) bond lengths are 1.98 Å. Both Fe(1)-F(3) bond lengths are 2.08 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Both Fe(2)-O(3) bond lengths are 1.98 Å. Both Fe(2)-O(4) bond lengths are 1.92 Å. Both Fe(2)-F(2) bond lengths are 2.08 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(5)O3F3 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Fe(3)-O(1) bond length is 1.97 Å. The Fe(3)-O(3) bond length is 2.01 Å. The Fe(3)-O(4) bond length is 1.92 Å. The Fe(3)-O(5) bond length is 1.98 Å. The Fe(3)-F(1) bond length is 2.21 Å. The Fe(3)-F(3) bond length is 2.10 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Both Fe(4)-O(1) bond lengths are 1.93 Å. Both Fe(4)-O(3) bond lengths are 1.97 Å. Both Fe(4)-F(2) bond lengths are 2.07 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Fe(5)-O(1) bond length is 1.93 Å. The Fe(5)-O(2) bond length is 1.92 Å. The Fe(5)-O(4) bond length is 1.92 Å. The Fe(5)-F(1) bond length is 2.13 Å. The Fe(5)-F(2) bond length is 2.14 Å. The Fe(5)-F(3) bond length is 2.06 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. Both Fe(6)-O(2) bond lengths are 2.02 Å. Both Fe(6)-O(5) bond lengths are 2.04 Å. Both Fe(6)-F(1) bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 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(1), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3), 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(2), 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(3), and one Fe(5) atom.