Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted face, corner, and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-75°. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form edge-sharing OCu4 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms.
Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted face, corner, and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(2) bond length is 2.00 Å. The Cu(1)-F(2) bond length is 1.99 Å. The Cu(1)-F(3) bond length is 2.20 Å. There is one shorter (2.03 Å) and one longer (2.42 Å) Cu(1)-F(1) bond length. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-75°. The Cu(2)-O(1) bond length is 1.99 Å. The Cu(2)-O(2) bond length is 1.92 Å. The Cu(2)-F(2) bond length is 2.29 Å. The Cu(2)-F(3) bond length is 2.12 Å. There is one shorter (2.02 Å) and one longer (2.23 Å) Cu(2)-F(1) bond length. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu(3)-O(1) bond length. There is one shorter (1.98 Å) and one longer (2.56 Å) Cu(3)-F(2) bond length. There is one shorter (2.01 Å) and one longer (2.26 Å) Cu(3)-F(3) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form edge-sharing OCu4 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms.