Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Fe site, Fe(3) is bonded to four equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O4F2 octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) 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 distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.92 Å. Both Fe(1)-O(2) bond lengths are 1.95 Å. The Fe(1)-F(1) bond length is 2.06 Å. The Fe(1)-F(2) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Fe(2)-O(1) bond length is 2.05 Å. The Fe(2)-O(3) bond length is 2.42 Å. All Fe(2)-O(2) bond lengths are 1.95 Å. In the third Fe site, Fe(3) is bonded to four equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O4F2 octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. All Fe(3)-O(2) bond lengths are 1.95 Å. The Fe(3)-F(1) bond length is 2.06 Å. The Fe(3)-F(2) bond length is 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) 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 distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.