Li2AlBO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form AlO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Al(1), and one B(1) atom to form distorted OLi2AlB trigonal pyramids that share corners with four equivalent O(3)Li3B tetrahedra, corners with two equivalent O(4)Li2Al2 trigonal pyramids, and  an edgeedge with one O(4)Li2Al2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form distorted OLi3B tetrahedra that share corners with two equivalent O(3)Li3B tetrahedra,  a cornercorner with one O(4)Li2Al2 trigonal pyramid, corners with four equivalent O(2)Li2AlB trigonal pyramids, and  an edgeedge with one O(4)Li2Al2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Al(1) atoms to form distorted OLi2Al2 trigonal pyramids that share  a cornercorner with one O(3)Li3B tetrahedra, corners with two equivalent O(4)Li2Al2 trigonal pyramids, corners with two equivalent O(2)Li2AlB trigonal pyramids,  an edgeedge with one O(3)Li3B tetrahedra, and  an edgeedge with one O(2)Li2AlB trigonal pyramid.
Li2AlBO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. The Li(2)-O(2) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.10 Å. Both Li(2)-O(3) bond lengths are 1.95 Å. Al(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form AlO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Al(1)-O(1) bond length is 1.78 Å. The Al(1)-O(2) bond length is 1.81 Å. Both Al(1)-O(4) bond lengths are 1.75 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 1.40 Å. The B(1)-O(2) bond length is 1.43 Å. The B(1)-O(3) bond length is 1.35 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Al(1), and one B(1) atom to form distorted OLi2AlB trigonal pyramids that share corners with four equivalent O(3)Li3B tetrahedra, corners with two equivalent O(4)Li2Al2 trigonal pyramids, and  an edgeedge with one O(4)Li2Al2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form distorted OLi3B tetrahedra that share corners with two equivalent O(3)Li3B tetrahedra,  a cornercorner with one O(4)Li2Al2 trigonal pyramid, corners with four equivalent O(2)Li2AlB trigonal pyramids, and  an edgeedge with one O(4)Li2Al2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Al(1) atoms to form distorted OLi2Al2 trigonal pyramids that share  a cornercorner with one O(3)Li3B tetrahedra, corners with two equivalent O(4)Li2Al2 trigonal pyramids, corners with two equivalent O(2)Li2AlB trigonal pyramids,  an edgeedge with one O(3)Li3B tetrahedra, and  an edgeedge with one O(2)Li2AlB trigonal pyramid.