Li2CoBO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Co(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Co(1), and one B(1) atom to form distorted OLiCo2B tetrahedra that share corners with eight equivalent O(3)Li2CoB trigonal pyramids and  an edgeedge with one O(1)LiCo2B tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(1), and one B(1) atom to form OLi2CoB trigonal pyramids that share corners with four equivalent O(1)LiCo2B tetrahedra, corners with two equivalent O(3)Li2CoB trigonal pyramids, and  an edgeedge with one O(3)Li2CoB trigonal pyramid.
Li2CoBO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Li(1)-O(1) bond length is 2.17 Å. The Li(1)-O(2) bond length is 1.91 Å. Both Li(1)-O(3) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Both Li(2)-O(2) bond lengths are 1.95 Å. Both Li(2)-O(3) bond lengths are 1.96 Å. Co(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. Both Co(1)-O(1) bond lengths are 1.97 Å. Both Co(1)-O(3) bond lengths are 1.81 Å. B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. The B(1)-O(1) bond length is 1.57 Å. The B(1)-O(2) bond length is 1.39 Å. Both B(1)-O(3) bond lengths are 1.52 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Co(1), and one B(1) atom to form distorted OLiCo2B tetrahedra that share corners with eight equivalent O(3)Li2CoB trigonal pyramids and  an edgeedge with one O(1)LiCo2B tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(1), and one B(1) atom to form OLi2CoB trigonal pyramids that share corners with four equivalent O(1)LiCo2B tetrahedra, corners with two equivalent O(3)Li2CoB trigonal pyramids, and  an edgeedge with one O(3)Li2CoB trigonal pyramid.