Cu3OF5 crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(4)OF5 octahedra, corners with two equivalent Cu(5)OF5 octahedra, corners with four equivalent Cu(2)O2F4 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one F(2), one F(4), one F(7), and one F(9) atom to form distorted CuO2F4 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with two equivalent Cu(6)OF5 octahedra, corners with four equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Cu site, Cu(3) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CuF6 octahedra that share corners with two equivalent Cu(2)O2F4 octahedra, corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(5)OF5 octahedra,  an edgeedge with one Cu(1)OF5 octahedra, and  an edgeedge with one Cu(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the fourth Cu site, Cu(4) is bonded to one O(2), one F(10), one F(3), one F(5), one F(7), and one F(8) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with two equivalent Cu(1)OF5 octahedra, corners with four equivalent Cu(6)OF5 octahedra,  an edgeedge with one Cu(2)O2F4 octahedra, and  an edgeedge with one Cu(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fifth Cu site, Cu(5) is bonded to one O(1), one F(1), one F(3), one F(4), one F(6), and one F(8) atom to form CuOF5 octahedra that share corners with two equivalent Cu(1)OF5 octahedra, corners with two equivalent Cu(6)OF5 octahedra, corners with four equivalent Cu(3)F6 octahedra,  an edgeedge with one Cu(2)O2F4 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the sixth Cu site, Cu(6) is bonded to one O(2), one F(10), one F(5), one F(6), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(2)O2F4 octahedra, corners with two equivalent Cu(5)OF5 octahedra, corners with four equivalent Cu(4)OF5 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Cu(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(4), and one Cu(6) atom.
Cu3OF5 crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(4)OF5 octahedra, corners with two equivalent Cu(5)OF5 octahedra, corners with four equivalent Cu(2)O2F4 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Cu(1)-O(1) bond length is 1.82 Å. The Cu(1)-F(1) bond length is 1.92 Å. The Cu(1)-F(10) bond length is 1.91 Å. The Cu(1)-F(2) bond length is 2.29 Å. The Cu(1)-F(7) bond length is 1.92 Å. The Cu(1)-F(9) bond length is 2.33 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one F(2), one F(4), one F(7), and one F(9) atom to form distorted CuO2F4 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with two equivalent Cu(6)OF5 octahedra, corners with four equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. The Cu(2)-O(1) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 1.86 Å. The Cu(2)-F(2) bond length is 2.02 Å. The Cu(2)-F(4) bond length is 1.98 Å. The Cu(2)-F(7) bond length is 2.33 Å. The Cu(2)-F(9) bond length is 2.03 Å. In the third Cu site, Cu(3) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CuF6 octahedra that share corners with two equivalent Cu(2)O2F4 octahedra, corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(5)OF5 octahedra,  an edgeedge with one Cu(1)OF5 octahedra, and  an edgeedge with one Cu(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. The Cu(3)-F(1) bond length is 2.30 Å. The Cu(3)-F(2) bond length is 1.90 Å. The Cu(3)-F(3) bond length is 1.90 Å. The Cu(3)-F(4) bond length is 1.88 Å. The Cu(3)-F(5) bond length is 1.91 Å. The Cu(3)-F(6) bond length is 2.34 Å. In the fourth Cu site, Cu(4) is bonded to one O(2), one F(10), one F(3), one F(5), one F(7), and one F(8) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with two equivalent Cu(1)OF5 octahedra, corners with four equivalent Cu(6)OF5 octahedra,  an edgeedge with one Cu(2)O2F4 octahedra, and  an edgeedge with one Cu(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Cu(4)-O(2) bond length is 1.96 Å. The Cu(4)-F(10) bond length is 1.99 Å. The Cu(4)-F(3) bond length is 1.97 Å. The Cu(4)-F(5) bond length is 1.97 Å. The Cu(4)-F(7) bond length is 1.97 Å. The Cu(4)-F(8) bond length is 2.37 Å. In the fifth Cu site, Cu(5) is bonded to one O(1), one F(1), one F(3), one F(4), one F(6), and one F(8) atom to form CuOF5 octahedra that share corners with two equivalent Cu(1)OF5 octahedra, corners with two equivalent Cu(6)OF5 octahedra, corners with four equivalent Cu(3)F6 octahedra,  an edgeedge with one Cu(2)O2F4 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Cu(5)-O(1) bond length is 1.86 Å. The Cu(5)-F(1) bond length is 1.97 Å. The Cu(5)-F(3) bond length is 2.19 Å. The Cu(5)-F(4) bond length is 2.21 Å. The Cu(5)-F(6) bond length is 1.98 Å. The Cu(5)-F(8) bond length is 1.99 Å. In the sixth Cu site, Cu(6) is bonded to one O(2), one F(10), one F(5), one F(6), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(2)O2F4 octahedra, corners with two equivalent Cu(5)OF5 octahedra, corners with four equivalent Cu(4)OF5 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Cu(6)-O(2) bond length is 1.83 Å. The Cu(6)-F(10) bond length is 2.35 Å. The Cu(6)-F(5) bond length is 2.34 Å. The Cu(6)-F(6) bond length is 1.90 Å. The Cu(6)-F(8) bond length is 1.95 Å. The Cu(6)-F(9) bond length is 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Cu(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(4), and one Cu(6) atom.