Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(4), one F(6), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the third Fe site, Fe(3) is bonded to one O(1), one F(5), one F(6), one F(7), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(3), one F(5), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth F site, F(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fifth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the sixth F site, F(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(4), one F(6), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Fe(1)-O(1) bond length is 2.07 Å. The Fe(1)-F(1) bond length is 2.09 Å. The Fe(1)-F(4) bond length is 2.21 Å. The Fe(1)-F(6) bond length is 2.13 Å. There is one shorter (2.08 Å) and one longer (2.16 Å) Fe(1)-F(2) bond length. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Fe(2)-F(1) bond length is 2.14 Å. The Fe(2)-F(2) bond length is 2.12 Å. The Fe(2)-F(5) bond length is 2.07 Å. The Fe(2)-F(6) bond length is 2.13 Å. There is one shorter (2.04 Å) and one longer (2.12 Å) Fe(2)-F(3) bond length. In the third Fe site, Fe(3) is bonded to one O(1), one F(5), one F(6), one F(7), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. The Fe(3)-O(1) bond length is 1.83 Å. The Fe(3)-F(5) bond length is 2.04 Å. The Fe(3)-F(6) bond length is 2.02 Å. The Fe(3)-F(7) bond length is 2.15 Å. There is one shorter (2.05 Å) and one longer (2.07 Å) Fe(3)-F(4) bond length. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(3), one F(5), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Fe(4)-O(1) bond length is 2.03 Å. The Fe(4)-F(1) bond length is 2.12 Å. The Fe(4)-F(3) bond length is 2.13 Å. The Fe(4)-F(5) bond length is 2.19 Å. There is one shorter (2.11 Å) and one longer (2.20 Å) Fe(4)-F(7) bond length. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth F site, F(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fifth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the sixth F site, F(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom.