Fe5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-64°. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the third Fe site, Fe(3) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(5)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(4)OF5 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(10), one F(11), one F(2), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. In the fifth Fe site, Fe(5) is bonded to one F(1), one F(11), one F(2), one F(5), one F(6), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped 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 T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom.
Fe5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-64°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-F(10) bond length is 2.16 Å. The Fe(1)-F(3) bond length is 2.26 Å. The Fe(1)-F(4) bond length is 2.24 Å. The Fe(1)-F(7) bond length is 2.08 Å. The Fe(1)-F(9) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. The Fe(2)-F(1) bond length is 1.99 Å. The Fe(2)-F(4) bond length is 1.98 Å. The Fe(2)-F(5) bond length is 1.95 Å. The Fe(2)-F(7) bond length is 2.07 Å. The Fe(2)-F(8) bond length is 1.97 Å. The Fe(2)-F(9) bond length is 1.91 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(5)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(4)OF5 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-F(10) bond length is 2.02 Å. The Fe(3)-F(3) bond length is 2.29 Å. The Fe(3)-F(4) bond length is 2.17 Å. The Fe(3)-F(6) bond length is 2.19 Å. The Fe(3)-F(7) bond length is 2.16 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(10), one F(11), one F(2), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. The Fe(4)-O(1) bond length is 1.85 Å. The Fe(4)-F(10) bond length is 2.15 Å. The Fe(4)-F(11) bond length is 2.03 Å. The Fe(4)-F(2) bond length is 1.97 Å. The Fe(4)-F(3) bond length is 1.95 Å. The Fe(4)-F(6) bond length is 2.15 Å. In the fifth Fe site, Fe(5) is bonded to one F(1), one F(11), one F(2), one F(5), one F(6), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. The Fe(5)-F(1) bond length is 1.96 Å. The Fe(5)-F(11) bond length is 1.95 Å. The Fe(5)-F(2) bond length is 1.96 Å. The Fe(5)-F(5) bond length is 1.98 Å. The Fe(5)-F(6) bond length is 2.03 Å. The Fe(5)-F(8) bond length is 1.98 Å. O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped 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 T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom.