Fe3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), two equivalent O(5), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) 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(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), two equivalent O(5), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.98 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Fe(1)-O(5) bond length. The Fe(1)-F(1) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(2)-O(1) bond length is 1.98 Å. The Fe(2)-O(2) bond length is 1.96 Å. The Fe(2)-O(3) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Fe(2)-O(4) bond length. The Fe(2)-F(1) bond length is 2.17 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Both Fe(3)-O(1) bond lengths are 1.93 Å. Both Fe(3)-O(2) bond lengths are 1.95 Å. Both Fe(3)-F(1) bond lengths are 2.05 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-51°. Both Fe(4)-O(2) bond lengths are 1.96 Å. Both Fe(4)-O(3) bond lengths are 1.95 Å. Both Fe(4)-O(5) bond lengths are 2.06 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) 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(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.