Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) 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 FeOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(4)F6 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. O(1) is bonded in a trigonal planar 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 a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. 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(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom.
Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) 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 FeOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-F(2) bond length is 2.16 Å. The Fe(1)-F(3) bond length is 2.20 Å. The Fe(1)-F(4) bond length is 2.09 Å. The Fe(1)-F(5) bond length is 2.20 Å. The Fe(1)-F(7) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. The Fe(2)-O(1) bond length is 2.07 Å. The Fe(2)-F(1) bond length is 2.15 Å. The Fe(2)-F(2) bond length is 2.07 Å. The Fe(2)-F(4) bond length is 2.19 Å. The Fe(2)-F(5) bond length is 2.09 Å. The Fe(2)-F(6) bond length is 2.21 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(4)F6 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. The Fe(3)-O(1) bond length is 1.84 Å. The Fe(3)-F(1) bond length is 2.01 Å. The Fe(3)-F(3) bond length is 2.03 Å. The Fe(3)-F(5) bond length is 2.13 Å. The Fe(3)-F(6) bond length is 2.04 Å. The Fe(3)-F(7) bond length is 2.00 Å. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. The Fe(4)-F(1) bond length is 2.13 Å. The Fe(4)-F(2) bond length is 2.12 Å. The Fe(4)-F(3) bond length is 2.05 Å. The Fe(4)-F(4) bond length is 2.13 Å. The Fe(4)-F(6) bond length is 2.04 Å. The Fe(4)-F(7) bond length is 2.12 Å. O(1) is bonded in a trigonal planar 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 a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. 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(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom.