Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. 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 a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), 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(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) 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(4) atom.
Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(5) bond length is 1.94 Å. Both Fe(1)-O(3) bond lengths are 1.97 Å. The Fe(1)-F(1) 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 a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Both Fe(2)-O(2) bond lengths are 1.93 Å. Both Fe(2)-O(4) bond lengths are 1.97 Å. Both Fe(2)-F(1) bond lengths are 2.06 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-O(5) bond length is 2.10 Å. All Fe(3)-O(3) bond lengths are 1.97 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(4)-O(2) bond length is 2.00 Å. Both Fe(4)-O(3) bond lengths are 1.93 Å. Both Fe(4)-O(4) bond lengths are 1.95 Å. The Fe(4)-F(1) bond length is 2.14 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), 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(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) 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(4) atom.