Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(6), two equivalent O(3), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), two equivalent O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(5)O5F octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(6)O5F octahedra and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(5)O5F octahedra, and  an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fifth Fe site, Fe(5) is bonded to one O(1), four equivalent O(4), and one F(2) atom to form FeO5F octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(3), two equivalent O(5), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(2) atoms. In the third O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(5) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(6) atom.
Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(6), two equivalent O(3), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Fe(1)-O(2) bond length is 1.92 Å. The Fe(1)-O(6) bond length is 1.93 Å. Both Fe(1)-O(3) bond lengths are 1.96 Å. The Fe(1)-F(1) bond length is 2.04 Å. The Fe(1)-F(3) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), two equivalent O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(5)O5F octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(2)-O(1) bond length is 1.94 Å. The Fe(2)-O(6) bond length is 1.94 Å. Both Fe(2)-O(4) bond lengths are 1.96 Å. The Fe(2)-F(1) bond length is 2.05 Å. The Fe(2)-F(2) bond length is 2.04 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(6)O5F octahedra and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Both Fe(3)-O(2) bond lengths are 1.93 Å. Both Fe(3)-O(5) bond lengths are 1.97 Å. Both Fe(3)-F(3) bond lengths are 2.07 Å. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(5)O5F octahedra, and  an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(4)-O(6) bond length is 2.00 Å. Both Fe(4)-O(3) bond lengths are 1.96 Å. Both Fe(4)-O(4) bond lengths are 1.96 Å. The Fe(4)-F(1) bond length is 2.28 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), four equivalent O(4), and one F(2) atom to form FeO5F octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Fe(5)-O(1) bond length is 1.99 Å. All Fe(5)-O(4) bond lengths are 1.95 Å. The Fe(5)-F(2) bond length is 2.28 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(3), two equivalent O(5), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Fe(6)-O(2) bond length is 1.99 Å. Both Fe(6)-O(3) bond lengths are 1.95 Å. Both Fe(6)-O(5) bond lengths are 1.95 Å. The Fe(6)-F(3) bond length is 2.26 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(2) atoms. In the third O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(5) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(6) atom.