Fe4O5F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 square pyramids that share corners with six equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-50°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(1)O5 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1), one Fe(2), and one Fe(3) 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(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted water-like geometry to two equivalent Fe(3) atoms.
Fe4O5F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 square pyramids that share corners with six equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Fe(1)-O(1) bond length is 1.96 Å. Both Fe(1)-O(2) bond lengths are 2.00 Å. Both Fe(1)-O(3) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-50°. Both Fe(2)-O(2) bond lengths are 1.91 Å. Both Fe(2)-O(3) bond lengths are 1.91 Å. The Fe(2)-F(1) bond length is 2.23 Å. The Fe(2)-F(2) bond length is 2.18 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(1)O5 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. The Fe(3)-O(1) bond length is 1.93 Å. The Fe(3)-O(2) bond length is 1.97 Å. The Fe(3)-O(3) bond length is 1.97 Å. The Fe(3)-F(1) bond length is 2.04 Å. The Fe(3)-F(2) bond length is 2.07 Å. The Fe(3)-F(3) bond length is 2.02 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1), one Fe(2), and one Fe(3) 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(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted water-like geometry to two equivalent Fe(3) atoms.