Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)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 46-52°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(4), 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(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom.
Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The Fe(1)-O(1) bond length is 1.92 Å. Both Fe(1)-O(4) bond lengths are 1.93 Å. The Fe(1)-F(1) bond length is 2.08 Å. Both Fe(1)-F(2) bond lengths are 2.12 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. Both Fe(2)-O(3) bond lengths are 1.98 Å. Both Fe(2)-O(4) bond lengths are 1.96 Å. Both Fe(2)-F(1) bond lengths are 2.07 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)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 46-52°. Both Fe(3)-O(1) bond lengths are 1.94 Å. Both Fe(3)-O(2) bond lengths are 1.99 Å. Both Fe(3)-F(2) bond lengths are 2.16 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(4), 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(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(4)-O(2) bond length is 2.05 Å. The Fe(4)-O(3) bond length is 2.00 Å. Both Fe(4)-O(4) bond lengths are 1.94 Å. Both Fe(4)-F(2) bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom.