Cu2CoB2O6 crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Cu(2)O5 square pyramids, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O5 square pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(3), one O(4), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(1) atoms to form distorted CuO5 square pyramids that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Cu(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Co(1), one Cu(2), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Co(1), one Cu(1), and one B(2) atom. In the fourth O site, O(4) is bonded to two equivalent Co(1), one Cu(1), and one Cu(2) atom to form corner-sharing OCo2Cu2 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(2), one B(1), and one B(2) atom.
Cu2CoB2O6 crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Cu(2)O5 square pyramids, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O5 square pyramids. The Co(1)-O(1) bond length is 2.11 Å. The Co(1)-O(3) bond length is 2.11 Å. There is one shorter (2.15 Å) and one longer (2.30 Å) Co(1)-O(2) bond length. Both Co(1)-O(4) bond lengths are 2.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(3), one O(4), and two equivalent O(5) atoms. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.92 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Cu(1)-O(5) bond length. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(1) atoms to form distorted CuO5 square pyramids that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. The Cu(2)-O(2) bond length is 2.06 Å. The Cu(2)-O(4) bond length is 1.88 Å. The Cu(2)-O(6) bond length is 2.09 Å. There is one shorter (1.98 Å) and one longer (2.45 Å) Cu(2)-O(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(5) bond length is 1.36 Å. The B(1)-O(6) bond length is 1.42 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(2)-O(2) bond length is 1.37 Å. The B(2)-O(3) bond length is 1.34 Å. The B(2)-O(6) bond length is 1.44 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Cu(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Co(1), one Cu(2), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Co(1), one Cu(1), and one B(2) atom. In the fourth O site, O(4) is bonded to two equivalent Co(1), one Cu(1), and one Cu(2) atom to form corner-sharing OCo2Cu2 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(2), one B(1), and one B(2) atom.