Fe2OF3 is Rutile-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 one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the third Fe site, Fe(3) is bonded to one O(2), one F(4), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two 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(3) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe2OF3 is Rutile-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 one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-F(1) bond length is 2.08 Å. The Fe(1)-F(2) bond length is 2.04 Å. The Fe(1)-F(3) bond length is 2.07 Å. The Fe(1)-F(4) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Both Fe(2)-O(1) bond lengths are 2.16 Å. All Fe(2)-F(2) bond lengths are 2.15 Å. In the third Fe site, Fe(3) is bonded to one O(2), one F(4), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(3)-O(2) bond length is 2.02 Å. The Fe(3)-F(4) bond length is 2.22 Å. There are two shorter (2.11 Å) and two longer (2.14 Å) Fe(3)-F(1) bond lengths. In the fourth Fe site, Fe(4) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. Both Fe(4)-F(3) bond lengths are 2.03 Å. All Fe(4)-F(2) bond lengths are 2.10 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) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms.