Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Fe site, Fe(2) is bonded to one O(2), one F(2), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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(2) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. 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), 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(2) and two equivalent Fe(3) atoms.
Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. The Fe(1)-O(1) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 1.93 Å. All Fe(1)-F(1) bond lengths are 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(2), one F(2), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Fe(2)-O(2) bond length is 2.01 Å. The Fe(2)-F(2) bond length is 2.08 Å. All Fe(2)-F(1) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. The Fe(3)-O(1) bond length is 1.96 Å. The Fe(3)-O(2) bond length is 1.93 Å. The Fe(3)-O(3) bond length is 2.00 Å. The Fe(3)-F(2) bond length is 2.16 Å. Both Fe(3)-F(1) bond lengths are 2.12 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(2) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. 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), 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(2) and two equivalent Fe(3) atoms.