Fe4O3F5 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 two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms. There are two 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(4) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe4O3F5 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 two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe(1)-O(2) bond lengths are 2.02 Å. Both Fe(1)-F(1) bond lengths are 2.21 Å. Both Fe(1)-F(3) bond lengths are 2.14 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Both Fe(2)-O(1) bond lengths are 1.95 Å. Both Fe(2)-F(2) bond lengths are 2.04 Å. Both Fe(2)-F(4) bond lengths are 2.08 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Both Fe(3)-O(1) bond lengths are 1.95 Å. The Fe(3)-F(3) bond length is 1.97 Å. The Fe(3)-F(4) bond length is 2.15 Å. Both Fe(3)-F(1) bond lengths are 2.06 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms. The Fe(4)-O(2) bond length is 1.85 Å. Both Fe(4)-O(1) bond lengths are 2.01 Å. The Fe(4)-F(2) bond length is 2.49 Å. Both Fe(4)-F(1) bond lengths are 2.11 Å. There are two 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(4) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms.