Cu3BO5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the fourth Cu site, Cu(4) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form distorted edge-sharing CuO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one B(1) atom. In the second O site, O(1) is bonded to one Cu(1), one Cu(3), and two equivalent Cu(2) atoms to form distorted corner-sharing OCu4 tetrahedra. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Cu(3), two equivalent Cu(2), and two equivalent Cu(4) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one B(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one B(1) atom.
Cu3BO5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 1.93 Å. Both Cu(1)-O(3) bond lengths are 1.92 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Cu(2)-O(3) bond length is 1.98 Å. The Cu(2)-O(4) bond length is 1.98 Å. There is one shorter (1.93 Å) and one longer (2.41 Å) Cu(2)-O(1) bond length. There is one shorter (1.92 Å) and one longer (2.62 Å) Cu(2)-O(2) bond length. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Cu(3)-O(1) bond length is 1.86 Å. The Cu(3)-O(2) bond length is 1.92 Å. The Cu(3)-O(4) bond length is 1.93 Å. The Cu(3)-O(5) bond length is 1.92 Å. In the fourth Cu site, Cu(4) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form distorted edge-sharing CuO6 octahedra. Both Cu(4)-O(5) bond lengths are 2.01 Å. There are two shorter (1.96 Å) and two longer (2.43 Å) Cu(4)-O(2) bond lengths. B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(1)-O(3) bond length is 1.38 Å. The B(1)-O(4) bond length is 1.38 Å. The B(1)-O(5) bond length is 1.38 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one B(1) atom. In the second O site, O(1) is bonded to one Cu(1), one Cu(3), and two equivalent Cu(2) atoms to form distorted corner-sharing OCu4 tetrahedra. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Cu(3), two equivalent Cu(2), and two equivalent Cu(4) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one B(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one B(1) atom.