LiCoBO3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(2)O5 trigonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Co(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Co(2)O5 trigonal bipyramids. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Co(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. There are two 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. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one B(2) atom to form distorted OLi2CoB trigonal pyramids that share corners with two equivalent O(5)LiCo2B tetrahedra, corners with three equivalent O(6)LiCo2B tetrahedra,  a cornercorner with one O(4)LiCo2B trigonal pyramid, corners with two equivalent O(1)Li2CoB trigonal pyramids, and edges with two equivalent O(4)LiCo2B trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Co(2), and one B(1) atom to form distorted OLi2CoB trigonal pyramids that share corners with two equivalent O(6)LiCo2B tetrahedra, corners with three equivalent O(5)LiCo2B tetrahedra,  a cornercorner with one O(3)LiCo2B trigonal pyramid, corners with two equivalent O(2)Li2CoB trigonal pyramids, and edges with two equivalent O(3)LiCo2B trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Co(2), and one B(1) atom to form distorted OLiCo2B trigonal pyramids that share corners with two equivalent O(6)LiCo2B tetrahedra,  a cornercorner with one O(2)Li2CoB trigonal pyramid, corners with two equivalent O(3)LiCo2B trigonal pyramids,  an edgeedge with one O(5)LiCo2B tetrahedra,  an edgeedge with one O(6)LiCo2B tetrahedra, and edges with two equivalent O(2)Li2CoB trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Co(1), and one B(2) atom to form distorted OLiCo2B trigonal pyramids that share corners with two equivalent O(5)LiCo2B tetrahedra,  a cornercorner with one O(1)Li2CoB trigonal pyramid, corners with two equivalent O(4)LiCo2B trigonal pyramids,  an edgeedge with one O(5)LiCo2B tetrahedra,  an edgeedge with one O(6)LiCo2B tetrahedra, and edges with two equivalent O(1)Li2CoB trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Co(1), and one B(1) atom to form distorted OLiCo2B tetrahedra that share corners with two equivalent O(5)LiCo2B tetrahedra, corners with two equivalent O(1)Li2CoB trigonal pyramids, corners with two equivalent O(4)LiCo2B trigonal pyramids, corners with three equivalent O(2)Li2CoB trigonal pyramids,  an edgeedge with one O(3)LiCo2B trigonal pyramid, and  an edgeedge with one O(4)LiCo2B trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Co(2), and one B(2) atom to form distorted OLiCo2B tetrahedra that share corners with two equivalent O(6)LiCo2B tetrahedra, corners with two equivalent O(2)Li2CoB trigonal pyramids, corners with two equivalent O(3)LiCo2B trigonal pyramids, corners with three equivalent O(1)Li2CoB trigonal pyramids,  an edgeedge with one O(3)LiCo2B trigonal pyramid, and  an edgeedge with one O(4)LiCo2B trigonal pyramid.
LiCoBO3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(2)O5 trigonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Co(1)O5 trigonal bipyramids. The Li(1)-O(4) bond length is 2.07 Å. The Li(1)-O(6) bond length is 2.02 Å. There is one shorter (1.92 Å) and one longer (1.93 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Co(2)O5 trigonal bipyramids. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(5) bond length is 2.02 Å. Both Li(2)-O(2) bond lengths are 1.92 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. The Co(1)-O(1) bond length is 2.05 Å. There is one shorter (2.07 Å) and one longer (2.13 Å) Co(1)-O(4) bond length. There is one shorter (2.06 Å) and one longer (2.07 Å) Co(1)-O(5) bond length. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Co(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. The Co(2)-O(2) bond length is 2.05 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Co(2)-O(3) bond length. There is one shorter (2.06 Å) and one longer (2.07 Å) Co(2)-O(6) bond length. There are two 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 1.37 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.41 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 1.37 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(6) bond length is 1.41 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one B(2) atom to form distorted OLi2CoB trigonal pyramids that share corners with two equivalent O(5)LiCo2B tetrahedra, corners with three equivalent O(6)LiCo2B tetrahedra,  a cornercorner with one O(4)LiCo2B trigonal pyramid, corners with two equivalent O(1)Li2CoB trigonal pyramids, and edges with two equivalent O(4)LiCo2B trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Co(2), and one B(1) atom to form distorted OLi2CoB trigonal pyramids that share corners with two equivalent O(6)LiCo2B tetrahedra, corners with three equivalent O(5)LiCo2B tetrahedra,  a cornercorner with one O(3)LiCo2B trigonal pyramid, corners with two equivalent O(2)Li2CoB trigonal pyramids, and edges with two equivalent O(3)LiCo2B trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Co(2), and one B(1) atom to form distorted OLiCo2B trigonal pyramids that share corners with two equivalent O(6)LiCo2B tetrahedra,  a cornercorner with one O(2)Li2CoB trigonal pyramid, corners with two equivalent O(3)LiCo2B trigonal pyramids,  an edgeedge with one O(5)LiCo2B tetrahedra,  an edgeedge with one O(6)LiCo2B tetrahedra, and edges with two equivalent O(2)Li2CoB trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Co(1), and one B(2) atom to form distorted OLiCo2B trigonal pyramids that share corners with two equivalent O(5)LiCo2B tetrahedra,  a cornercorner with one O(1)Li2CoB trigonal pyramid, corners with two equivalent O(4)LiCo2B trigonal pyramids,  an edgeedge with one O(5)LiCo2B tetrahedra,  an edgeedge with one O(6)LiCo2B tetrahedra, and edges with two equivalent O(1)Li2CoB trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Co(1), and one B(1) atom to form distorted OLiCo2B tetrahedra that share corners with two equivalent O(5)LiCo2B tetrahedra, corners with two equivalent O(1)Li2CoB trigonal pyramids, corners with two equivalent O(4)LiCo2B trigonal pyramids, corners with three equivalent O(2)Li2CoB trigonal pyramids,  an edgeedge with one O(3)LiCo2B trigonal pyramid, and  an edgeedge with one O(4)LiCo2B trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Co(2), and one B(2) atom to form distorted OLiCo2B tetrahedra that share corners with two equivalent O(6)LiCo2B tetrahedra, corners with two equivalent O(2)Li2CoB trigonal pyramids, corners with two equivalent O(3)LiCo2B trigonal pyramids, corners with three equivalent O(1)Li2CoB trigonal pyramids,  an edgeedge with one O(3)LiCo2B trigonal pyramid, and  an edgeedge with one O(4)LiCo2B trigonal pyramid.