Fe2OF3 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(3), one F(4), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(4)O2F4 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the third Fe site, Fe(3) is bonded to one O(2), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one F(4), one F(5), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)OF5 octahedra and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one F(5), one F(6), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. There are six inequivalent F sites. In the first F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the third F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(6) atom.
Fe2OF3 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(3), one F(4), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(4)O2F4 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-F(4) bond length is 2.16 Å. All Fe(1)-F(1) bond lengths are 2.14 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Fe(2)-O(1) bond length is 2.01 Å. The Fe(2)-F(5) bond length is 2.15 Å. Both Fe(2)-F(1) bond lengths are 2.14 Å. Both Fe(2)-F(2) bond lengths are 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(2), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(3)-O(2) bond length is 2.02 Å. The Fe(3)-F(6) bond length is 2.13 Å. Both Fe(3)-F(2) bond lengths are 2.14 Å. Both Fe(3)-F(3) bond lengths are 2.14 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one F(4), one F(5), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(4)-O(1) bond length is 1.94 Å. The Fe(4)-O(3) bond length is 1.94 Å. The Fe(4)-F(4) bond length is 2.11 Å. The Fe(4)-F(5) bond length is 2.10 Å. Both Fe(4)-F(1) bond lengths are 2.03 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)OF5 octahedra and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Both Fe(5)-O(2) bond lengths are 1.92 Å. Both Fe(5)-F(3) bond lengths are 2.02 Å. Both Fe(5)-F(6) bond lengths are 2.17 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one F(5), one F(6), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Fe(6)-O(1) bond length is 1.91 Å. The Fe(6)-O(2) bond length is 1.92 Å. The Fe(6)-F(5) bond length is 2.17 Å. The Fe(6)-F(6) bond length is 2.17 Å. Both Fe(6)-F(2) bond lengths are 2.03 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), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. There are six inequivalent F sites. In the first F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the third F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(6) atom.