Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), two equivalent O(5), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms.
Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Fe(1)-O(2) bond length is 1.84 Å. The Fe(1)-O(5) bond length is 1.88 Å. Both Fe(1)-O(3) bond lengths are 1.90 Å. Both Fe(1)-O(4) bond lengths are 1.90 Å. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), two equivalent O(5), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The Fe(2)-O(3) bond length is 1.89 Å. Both Fe(2)-O(1) bond lengths are 1.92 Å. Both Fe(2)-O(5) bond lengths are 1.93 Å. The Fe(2)-F(1) bond length is 2.13 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The Fe(3)-O(1) bond length is 1.99 Å. The Fe(3)-O(4) bond length is 1.99 Å. Both Fe(3)-O(2) bond lengths are 1.95 Å. Both Fe(3)-F(1) bond lengths are 2.05 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) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms.