Li3BO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. 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 to two equivalent Li(1), two equivalent Li(3), and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom.
Li3BO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.00 Å. There is one shorter (1.93 Å) and one longer (1.95 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. The Li(2)-O(3) bond length is 1.92 Å. There are two shorter (1.92 Å) and one longer (1.94 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Li(3)-O(1) bond length. Both Li(3)-O(3) bond lengths are 1.99 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 1.38 Å. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.39 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(3), and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom.