LiCuBO3 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), two equivalent O(4), and two equivalent O(7) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and edges with two equivalent Li(2)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(6), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and edges with two equivalent Li(3)O5 square pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(9), and two equivalent O(2) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, and corners with two equivalent Cu(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(7), and two equivalent O(3) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, and corners with two equivalent Cu(2)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(6), one O(8), and two equivalent O(5) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, and corners with two equivalent Cu(3)O4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Cu(2), and one B(2) atom to form distorted OLi2CuB tetrahedra that share  a cornercorner with one O(4)Li2CuB tetrahedra,  a cornercorner with one O(6)Li2CuB tetrahedra, corners with two equivalent O(1)Li2CuB tetrahedra, corners with two equivalent O(2)LiCu2B tetrahedra, and corners with two equivalent O(3)LiCu2B tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Cu(1), and one B(1) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(3)LiCu2B tetrahedra,  a cornercorner with one O(5)LiCu2B tetrahedra, corners with two equivalent O(1)Li2CuB tetrahedra, corners with two equivalent O(4)Li2CuB tetrahedra, and corners with two equivalent O(2)LiCu2B tetrahedra. In the third O site, O(3) is bonded to one Li(3), two equivalent Cu(2), and one B(1) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(2)LiCu2B tetrahedra,  a cornercorner with one O(5)LiCu2B tetrahedra, corners with two equivalent O(1)Li2CuB tetrahedra, corners with two equivalent O(6)Li2CuB tetrahedra, and corners with two equivalent O(3)LiCu2B tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Cu(1), and one B(2) atom to form distorted OLi2CuB tetrahedra that share  a cornercorner with one O(1)Li2CuB tetrahedra,  a cornercorner with one O(6)Li2CuB tetrahedra, corners with two equivalent O(4)Li2CuB tetrahedra, corners with two equivalent O(2)LiCu2B tetrahedra, and corners with two equivalent O(5)LiCu2B tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Cu(3), and one B(1) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(2)LiCu2B tetrahedra,  a cornercorner with one O(3)LiCu2B tetrahedra, corners with two equivalent O(4)Li2CuB tetrahedra, corners with two equivalent O(6)Li2CuB tetrahedra, and corners with two equivalent O(5)LiCu2B tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Cu(3), and one B(2) atom to form distorted OLi2CuB tetrahedra that share  a cornercorner with one O(1)Li2CuB tetrahedra,  a cornercorner with one O(4)Li2CuB tetrahedra, corners with two equivalent O(6)Li2CuB tetrahedra, corners with two equivalent O(3)LiCu2B tetrahedra, and corners with two equivalent O(5)LiCu2B tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Cu(1), and one B(3) atom.
LiCuBO3 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), two equivalent O(4), and two equivalent O(7) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The Li(1)-O(5) bond length is 2.03 Å. Both Li(1)-O(4) bond lengths are 2.14 Å. Both Li(1)-O(7) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and edges with two equivalent Li(2)O5 square pyramids. The Li(2)-O(2) bond length is 2.04 Å. Both Li(2)-O(1) bond lengths are 2.16 Å. Both Li(2)-O(8) bond lengths are 2.10 Å. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(6), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and edges with two equivalent Li(3)O5 square pyramids. The Li(3)-O(3) bond length is 2.03 Å. Both Li(3)-O(6) bond lengths are 2.15 Å. Both Li(3)-O(9) bond lengths are 2.10 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(9), and two equivalent O(2) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, and corners with two equivalent Cu(1)O4 tetrahedra. The Cu(1)-O(4) bond length is 1.94 Å. The Cu(1)-O(9) bond length is 1.99 Å. Both Cu(1)-O(2) bond lengths are 2.03 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(7), and two equivalent O(3) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, and corners with two equivalent Cu(2)O4 tetrahedra. The Cu(2)-O(1) bond length is 1.93 Å. The Cu(2)-O(7) bond length is 1.95 Å. Both Cu(2)-O(3) bond lengths are 2.06 Å. In the third Cu site, Cu(3) is bonded to one O(6), one O(8), and two equivalent O(5) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, and corners with two equivalent Cu(3)O4 tetrahedra. The Cu(3)-O(6) bond length is 1.94 Å. The Cu(3)-O(8) bond length is 1.99 Å. Both Cu(3)-O(5) bond lengths are 2.03 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.37 Å. The B(1)-O(5) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(2)-O(1) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.38 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The B(3)-O(7) bond length is 1.38 Å. The B(3)-O(8) bond length is 1.37 Å. The B(3)-O(9) bond length is 1.38 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Cu(2), and one B(2) atom to form distorted OLi2CuB tetrahedra that share  a cornercorner with one O(4)Li2CuB tetrahedra,  a cornercorner with one O(6)Li2CuB tetrahedra, corners with two equivalent O(1)Li2CuB tetrahedra, corners with two equivalent O(2)LiCu2B tetrahedra, and corners with two equivalent O(3)LiCu2B tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Cu(1), and one B(1) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(3)LiCu2B tetrahedra,  a cornercorner with one O(5)LiCu2B tetrahedra, corners with two equivalent O(1)Li2CuB tetrahedra, corners with two equivalent O(4)Li2CuB tetrahedra, and corners with two equivalent O(2)LiCu2B tetrahedra. In the third O site, O(3) is bonded to one Li(3), two equivalent Cu(2), and one B(1) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(2)LiCu2B tetrahedra,  a cornercorner with one O(5)LiCu2B tetrahedra, corners with two equivalent O(1)Li2CuB tetrahedra, corners with two equivalent O(6)Li2CuB tetrahedra, and corners with two equivalent O(3)LiCu2B tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Cu(1), and one B(2) atom to form distorted OLi2CuB tetrahedra that share  a cornercorner with one O(1)Li2CuB tetrahedra,  a cornercorner with one O(6)Li2CuB tetrahedra, corners with two equivalent O(4)Li2CuB tetrahedra, corners with two equivalent O(2)LiCu2B tetrahedra, and corners with two equivalent O(5)LiCu2B tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Cu(3), and one B(1) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(2)LiCu2B tetrahedra,  a cornercorner with one O(3)LiCu2B tetrahedra, corners with two equivalent O(4)Li2CuB tetrahedra, corners with two equivalent O(6)Li2CuB tetrahedra, and corners with two equivalent O(5)LiCu2B tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Cu(3), and one B(2) atom to form distorted OLi2CuB tetrahedra that share  a cornercorner with one O(1)Li2CuB tetrahedra,  a cornercorner with one O(4)Li2CuB tetrahedra, corners with two equivalent O(6)Li2CuB tetrahedra, corners with two equivalent O(3)LiCu2B tetrahedra, and corners with two equivalent O(5)LiCu2B tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Cu(1), and one B(3) atom.