Fe2OF3 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 F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe2OF3 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 F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-F(3) bond length is 2.13 Å. Both Fe(1)-F(1) bond lengths are 2.13 Å. Both Fe(1)-F(2) bond lengths are 2.13 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. Both Fe(2)-O(1) bond lengths are 1.91 Å. Both Fe(2)-F(1) bond lengths are 2.03 Å. Both Fe(2)-F(3) bond lengths are 2.17 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Fe(3)-O(1) bond lengths are 1.94 Å. Both Fe(3)-F(2) bond lengths are 2.03 Å. Both Fe(3)-F(3) bond lengths are 2.10 Å. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom.