CuReO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(9) atom. In the second Re site, Re(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), one O(7), one O(8), two equivalent O(11), and two equivalent O(2) atoms. In the third Re site, Re(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(8), and one O(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(12), one O(5), one O(6), and one O(7) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Re(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Re(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Re(1) and one Re(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Re(1) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Re(2), one Re(3), one Cu(1), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Re(2) and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Re(2), one Re(3), and one Cu(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Cu(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Re(3) and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to two equivalent Re(2) and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Re(3) and one Cu(2) atom.
CuReO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(9) atom. The Re(1)-O(1) bond length is 1.89 Å. The Re(1)-O(3) bond length is 1.82 Å. The Re(1)-O(4) bond length is 2.42 Å. The Re(1)-O(5) bond length is 1.98 Å. The Re(1)-O(9) bond length is 1.92 Å. In the second Re site, Re(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), one O(7), one O(8), two equivalent O(11), and two equivalent O(2) atoms. The Re(2)-O(3) bond length is 2.16 Å. The Re(2)-O(6) bond length is 2.43 Å. The Re(2)-O(7) bond length is 1.91 Å. The Re(2)-O(8) bond length is 2.61 Å. There is one shorter (1.80 Å) and one longer (2.70 Å) Re(2)-O(11) bond length. There is one shorter (1.84 Å) and one longer (2.64 Å) Re(2)-O(2) bond length. In the third Re site, Re(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(8), and one O(9) atom. The Re(3)-O(10) bond length is 1.83 Å. The Re(3)-O(12) bond length is 1.97 Å. The Re(3)-O(4) bond length is 1.79 Å. The Re(3)-O(6) bond length is 2.40 Å. The Re(3)-O(8) bond length is 2.27 Å. The Re(3)-O(9) bond length is 2.29 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one O(1), one O(2), one O(4), and one O(6) atom. The Cu(1)-O(1) bond length is 2.40 Å. The Cu(1)-O(2) bond length is 2.20 Å. The Cu(1)-O(4) bond length is 2.28 Å. The Cu(1)-O(6) bond length is 1.59 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(12), one O(5), one O(6), and one O(7) atom. The Cu(2)-O(12) bond length is 1.79 Å. The Cu(2)-O(5) bond length is 2.06 Å. The Cu(2)-O(6) bond length is 2.55 Å. The Cu(2)-O(7) bond length is 2.36 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(8), and one O(9) atom. The Cu(3)-O(10) bond length is 2.23 Å. The Cu(3)-O(11) bond length is 1.98 Å. The Cu(3)-O(8) bond length is 2.02 Å. The Cu(3)-O(9) bond length is 2.18 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Re(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Re(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Re(1) and one Re(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Re(1) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Re(2), one Re(3), one Cu(1), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Re(2) and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Re(2), one Re(3), and one Cu(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Cu(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Re(3) and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to two equivalent Re(2) and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Re(3) and one Cu(2) atom.