LiCuBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Cu(1)O5 trigonal bipyramids,  an edgeedge with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cu(1), and one B(1) atom to form distorted OLiCu2B tetrahedra that share corners with five equivalent O(3)Li2CuB trigonal pyramids and  an edgeedge with one O(2)LiCu2B tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one B(1) atom to form distorted OLi2CuB trigonal pyramids that share corners with five equivalent O(2)LiCu2B tetrahedra and  an edgeedge with one O(3)Li2CuB trigonal pyramid.
LiCuBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Cu(1)O5 trigonal bipyramids,  an edgeedge with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.95 Å. There is one shorter (1.91 Å) and one longer (2.02 Å) Li(1)-O(3) bond length. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Cu(1)-O(3) bond length is 2.06 Å. There is one shorter (2.02 Å) and one longer (2.15 Å) Cu(1)-O(1) bond length. There is one shorter (1.99 Å) and one longer (2.07 Å) Cu(1)-O(2) bond length. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.37 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cu(1), and one B(1) atom to form distorted OLiCu2B tetrahedra that share corners with five equivalent O(3)Li2CuB trigonal pyramids and  an edgeedge with one O(2)LiCu2B tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one B(1) atom to form distorted OLi2CuB trigonal pyramids that share corners with five equivalent O(2)LiCu2B tetrahedra and  an edgeedge with one O(3)Li2CuB trigonal pyramid.