Fe5(OF2)4 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. 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 four equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. O(1) is bonded in a distorted 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(3) atoms.
Fe5(OF2)4 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. Both Fe(1)-O(1) bond lengths are 1.95 Å. Both Fe(1)-F(1) bond lengths are 2.15 Å. Both Fe(1)-F(2) bond lengths are 1.92 Å. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. All Fe(2)-O(1) bond lengths are 1.87 Å. Both Fe(2)-F(1) bond lengths are 1.99 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 four equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. Both Fe(3)-O(1) bond lengths are 1.99 Å. Both Fe(3)-F(2) bond lengths are 1.99 Å. Both Fe(3)-F(3) bond lengths are 1.98 Å. O(1) is bonded in a distorted 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(3) atoms.