Li2Ti(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(5), one O(6), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted TiO5 trigonal bipyramids that share corners with three 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(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) 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(2), one Ti(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Ti(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Ti(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one B(2) atom.
Li2Ti(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(5), one O(6), and two equivalent O(3) atoms. The Li(1)-O(5) bond length is 1.95 Å. The Li(1)-O(6) bond length is 2.10 Å. There is one shorter (2.01 Å) and one longer (2.06 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O5 trigonal bipyramids. The Li(2)-O(1) bond length is 2.17 Å. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(5) bond length is 1.90 Å. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted TiO5 trigonal bipyramids that share corners with three equivalent Li(2)O4 trigonal pyramids. The Ti(1)-O(1) bond length is 1.82 Å. The Ti(1)-O(2) bond length is 1.93 Å. The Ti(1)-O(3) bond length is 2.13 Å. The Ti(1)-O(4) bond length is 1.89 Å. The Ti(1)-O(6) bond length is 1.89 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The B(1)-O(1) bond length is 1.44 Å. The B(1)-O(4) bond length is 1.41 Å. The B(1)-O(5) bond length is 1.32 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(2)-O(2) bond length is 1.40 Å. The B(2)-O(3) bond length is 1.37 Å. The B(2)-O(6) bond length is 1.38 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(2), one Ti(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Ti(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Ti(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one B(2) atom.