Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form CuOF5 octahedra that share corners with three equivalent Cu(2)O2F4 octahedra, corners with five equivalent Cu(3)F6 octahedra,  an edgeedge with one Cu(4)O2F4 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-67°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CuO2F4 octahedra that share corners with two equivalent Cu(4)O2F4 octahedra, corners with six equivalent Cu(1)OF5 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the third Cu site, Cu(3) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with three equivalent Cu(4)O2F4 octahedra, corners with five equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-67°. In the fourth Cu site, Cu(4) is bonded to two equivalent O(1), two equivalent F(4), and two equivalent F(5) atoms to form CuO2F4 octahedra that share corners with two equivalent Cu(2)O2F4 octahedra, corners with six equivalent Cu(3)F6 octahedra, and edges with two equivalent Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cu(3) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(4) and two equivalent Cu(3) atoms.
Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form CuOF5 octahedra that share corners with three equivalent Cu(2)O2F4 octahedra, corners with five equivalent Cu(3)F6 octahedra,  an edgeedge with one Cu(4)O2F4 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-67°. The Cu(1)-O(1) bond length is 1.86 Å. The Cu(1)-F(2) bond length is 1.98 Å. The Cu(1)-F(3) bond length is 1.98 Å. The Cu(1)-F(4) bond length is 2.27 Å. There is one shorter (1.99 Å) and one longer (2.27 Å) Cu(1)-F(1) bond length. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CuO2F4 octahedra that share corners with two equivalent Cu(4)O2F4 octahedra, corners with six equivalent Cu(1)OF5 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. Both Cu(2)-O(1) bond lengths are 1.88 Å. Both Cu(2)-F(2) bond lengths are 2.40 Å. Both Cu(2)-F(3) bond lengths are 1.95 Å. In the third Cu site, Cu(3) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with three equivalent Cu(4)O2F4 octahedra, corners with five equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-67°. The Cu(3)-F(1) bond length is 1.90 Å. The Cu(3)-F(2) bond length is 1.93 Å. The Cu(3)-F(3) bond length is 2.35 Å. The Cu(3)-F(4) bond length is 1.89 Å. There is one shorter (1.90 Å) and one longer (2.29 Å) Cu(3)-F(5) bond length. In the fourth Cu site, Cu(4) is bonded to two equivalent O(1), two equivalent F(4), and two equivalent F(5) atoms to form CuO2F4 octahedra that share corners with two equivalent Cu(2)O2F4 octahedra, corners with six equivalent Cu(3)F6 octahedra, and edges with two equivalent Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. Both Cu(4)-O(1) bond lengths are 2.06 Å. Both Cu(4)-F(4) bond lengths are 1.97 Å. Both Cu(4)-F(5) bond lengths are 1.99 Å. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cu(3) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(4) and two equivalent Cu(3) atoms.