Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 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(4), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the third Fe site, Fe(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 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(4), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-F(1) bond length is 2.24 Å. The Fe(1)-F(2) bond length is 2.13 Å. The Fe(1)-F(4) bond length is 2.16 Å. There is one shorter (2.14 Å) and one longer (2.20 Å) Fe(1)-F(5) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-F(4) bond length is 2.21 Å. There is one shorter (2.03 Å) and one longer (2.10 Å) Fe(2)-F(2) bond length. There is one shorter (2.08 Å) and one longer (2.21 Å) Fe(2)-F(3) bond length. In the third Fe site, Fe(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. The Fe(3)-O(1) bond length is 1.84 Å. The Fe(3)-F(3) bond length is 2.03 Å. The Fe(3)-F(4) bond length is 1.98 Å. The Fe(3)-F(5) bond length is 2.13 Å. There is one shorter (2.04 Å) and one longer (2.08 Å) Fe(3)-F(1) bond length. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.