Cu3OF5 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Cu site, Cu(3) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(3) atoms.
Cu3OF5 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-F(2) bond length is 2.42 Å. The Cu(1)-F(4) bond length is 1.98 Å. The Cu(1)-F(5) bond length is 1.99 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu(1)-F(1) bond length. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Cu(2)-O(1) bond length is 1.89 Å. The Cu(2)-F(1) bond length is 2.22 Å. The Cu(2)-F(3) bond length is 2.00 Å. The Cu(2)-F(4) bond length is 2.26 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Cu(2)-F(2) bond length. In the third Cu site, Cu(3) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. The Cu(3)-O(1) bond length is 1.84 Å. The Cu(3)-F(4) bond length is 1.97 Å. There is one shorter (1.91 Å) and one longer (2.28 Å) Cu(3)-F(3) bond length. There is one shorter (1.90 Å) and one longer (2.30 Å) Cu(3)-F(5) bond length. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(3) atoms.