LiCuBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O5 square pyramids, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with four equivalent Li(1)O5 trigonal bipyramids. Cu(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form distorted CuO5 square pyramids that share corners with six equivalent Cu(1)O5 square pyramids, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 square 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 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Cu(1) and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one B(1) atom.
LiCuBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O5 square pyramids, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with four equivalent Li(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 2.29 Å. There are a spread of Li(1)-O(3) bond distances ranging from 1.95-2.10 Å. Cu(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form distorted CuO5 square pyramids that share corners with six equivalent Cu(1)O5 square pyramids, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 square pyramid. There is one shorter (1.98 Å) and one longer (2.01 Å) Cu(1)-O(1) bond length. There are a spread of Cu(1)-O(2) bond distances ranging from 2.00-2.37 Å. 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 1.41 Å. The B(1)-O(2) bond length is 1.42 Å. The B(1)-O(3) bond length is 1.36 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Cu(1) and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one B(1) atom.