Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(5), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(1), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), two equivalent O(4), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. 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(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar 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) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms.
Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(5), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.97 Å. There is one shorter (1.92 Å) and one longer (1.99 Å) Fe(1)-O(5) bond length. The Fe(1)-F(1) bond length is 2.23 Å. The Fe(1)-F(2) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(1), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(2)-O(1) bond length is 1.96 Å. The Fe(2)-O(2) bond length is 1.88 Å. The Fe(2)-O(4) bond length is 1.96 Å. The Fe(2)-F(1) bond length is 2.04 Å. There is one shorter (2.06 Å) and one longer (2.08 Å) Fe(2)-F(3) bond length. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), two equivalent O(4), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(3)-O(1) bond length is 1.95 Å. The Fe(3)-O(3) bond length is 2.03 Å. There is one shorter (1.96 Å) and one longer (2.05 Å) Fe(3)-O(4) bond length. The Fe(3)-F(1) bond length is 2.04 Å. The Fe(3)-F(3) bond length is 2.08 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Fe(4)-O(1) bond length is 1.97 Å. The Fe(4)-O(2) bond length is 1.95 Å. The Fe(4)-O(3) bond length is 1.98 Å. The Fe(4)-O(5) bond length is 1.98 Å. There is one shorter (2.05 Å) and one longer (2.27 Å) Fe(4)-F(2) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. 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(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar 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) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms.