LiTi3O4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one Ti(2), one Ti(3), one O(1), one O(3), and two equivalent O(4) atoms to form distorted LiTi2O4 tetrahedra that share corners with four equivalent O(2)Ti5 square pyramids and corners with two equivalent Li(1)Ti2O4 tetrahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted OTi5 square pyramids that share corners with four equivalent Li(1)Ti2O4 tetrahedra and edges with two equivalent O(2)Ti5 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1), two equivalent Ti(2), and two equivalent Ti(3) atoms.
LiTi3O4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one Ti(2), one Ti(3), one O(1), one O(3), and two equivalent O(4) atoms to form distorted LiTi2O4 tetrahedra that share corners with four equivalent O(2)Ti5 square pyramids and corners with two equivalent Li(1)Ti2O4 tetrahedra. The Li(1)-Ti(2) bond length is 2.24 Å. The Li(1)-Ti(3) bond length is 2.23 Å. The Li(1)-O(1) bond length is 1.86 Å. The Li(1)-O(3) bond length is 1.86 Å. Both Li(1)-O(4) bond lengths are 1.76 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Ti(1)-O(2) bond length is 2.10 Å. Both Ti(1)-O(1) bond lengths are 2.07 Å. Both Ti(1)-O(3) bond lengths are 2.07 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Ti(2)-O(1) bond length is 2.51 Å. The Ti(2)-O(3) bond length is 2.02 Å. Both Ti(2)-O(2) bond lengths are 2.06 Å. Both Ti(2)-O(4) bond lengths are 2.46 Å. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Ti(3)-O(1) bond length is 2.03 Å. The Ti(3)-O(3) bond length is 2.54 Å. Both Ti(3)-O(2) bond lengths are 2.06 Å. Both Ti(3)-O(4) bond lengths are 2.47 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted OTi5 square pyramids that share corners with four equivalent Li(1)Ti2O4 tetrahedra and edges with two equivalent O(2)Ti5 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1), two equivalent Ti(2), and two equivalent Ti(3) atoms.