Fe3OF7 crystallizes in the monoclinic Cc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom to form edge-sharing FeOF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form edge-sharing FeOF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form edge-sharing FeOF5 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. 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. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom.
Fe3OF7 crystallizes in the monoclinic Cc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom to form edge-sharing FeOF5 octahedra. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-F(1) bond length is 1.99 Å. The Fe(1)-F(2) bond length is 2.03 Å. The Fe(1)-F(3) bond length is 2.10 Å. The Fe(1)-F(6) bond length is 1.98 Å. The Fe(1)-F(7) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form edge-sharing FeOF5 octahedra. The Fe(2)-O(1) bond length is 1.99 Å. The Fe(2)-F(2) bond length is 1.94 Å. The Fe(2)-F(3) bond length is 2.20 Å. The Fe(2)-F(4) bond length is 1.96 Å. The Fe(2)-F(5) bond length is 1.98 Å. The Fe(2)-F(7) bond length is 1.96 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form edge-sharing FeOF5 octahedra. The Fe(3)-O(1) bond length is 1.95 Å. The Fe(3)-F(1) bond length is 1.99 Å. The Fe(3)-F(3) bond length is 2.11 Å. The Fe(3)-F(4) bond length is 1.98 Å. The Fe(3)-F(5) bond length is 1.99 Å. The Fe(3)-F(6) bond length is 1.97 Å. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. 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. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom.