Li2Ti(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. 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 corners with two equivalent Ti(1)O5 trigonal bipyramids and  an edgeedge with one Li(2)O4 trigonal pyramid. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form TiO5 trigonal bipyramids that share corners 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(6) 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(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Ti(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one B(1) atom.
Li2Ti(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.52 Å. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(6) bond length is 2.08 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 corners with two equivalent Ti(1)O5 trigonal bipyramids and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.00 Å. There is one shorter (1.95 Å) and one longer (2.02 Å) Li(2)-O(3) bond length. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form TiO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids. The Ti(1)-O(1) bond length is 1.94 Å. The Ti(1)-O(2) bond length is 1.91 Å. The Ti(1)-O(4) bond length is 2.06 Å. The Ti(1)-O(5) bond length is 1.84 Å. The Ti(1)-O(6) bond length is 1.88 Å. 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(6) atom. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.34 Å. The B(1)-O(6) 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(5) atom. The B(2)-O(1) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(5) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Ti(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one B(1) atom.