La3LiTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Li(1), one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms to form distorted OLiLa3Ti2 octahedra that share corners with two equivalent O(3)LiLa3Ti2 octahedra, corners with four equivalent O(4)La3Ti2 square pyramids, edges with two equivalent O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms to form distorted OLa3Ti2 square pyramids that share corners with four equivalent O(3)LiLa3Ti2 octahedra, corners with three equivalent O(4)La3Ti2 square pyramids,  an edgeedge with one O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles range from 1-87°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one La(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms.
La3LiTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(5) atoms. The Li(1)-O(1) bond length is 2.26 Å. Both Li(1)-O(3) bond lengths are 2.49 Å. Both Li(1)-O(5) bond lengths are 2.08 Å. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. The La(1)-O(1) bond length is 2.56 Å. The La(1)-O(2) bond length is 2.51 Å. The La(1)-O(7) bond length is 2.99 Å. The La(1)-O(8) bond length is 2.99 Å. Both La(1)-O(3) bond lengths are 2.74 Å. Both La(1)-O(4) bond lengths are 2.63 Å. There are two shorter (2.51 Å) and two longer (3.09 Å) La(1)-O(6) bond lengths. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The La(2)-O(7) bond length is 2.49 Å. The La(2)-O(8) bond length is 2.48 Å. Both La(2)-O(3) bond lengths are 2.79 Å. Both La(2)-O(4) bond lengths are 2.77 Å. Both La(2)-O(5) bond lengths are 2.55 Å. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. The La(3)-O(1) bond length is 2.57 Å. The La(3)-O(2) bond length is 2.43 Å. The La(3)-O(7) bond length is 3.19 Å. The La(3)-O(8) bond length is 2.99 Å. Both La(3)-O(3) bond lengths are 2.80 Å. Both La(3)-O(4) bond lengths are 2.70 Å. There are two shorter (2.51 Å) and two longer (3.10 Å) La(3)-O(6) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. The Ti(1)-O(1) bond length is 2.03 Å. The Ti(1)-O(5) bond length is 1.98 Å. The Ti(1)-O(6) bond length is 2.02 Å. The Ti(1)-O(7) bond length is 1.95 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-30°. The Ti(2)-O(2) bond length is 2.02 Å. The Ti(2)-O(5) bond length is 1.96 Å. The Ti(2)-O(6) bond length is 2.06 Å. The Ti(2)-O(8) bond length is 1.97 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Ti(2)-O(4) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Li(1), one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms to form distorted OLiLa3Ti2 octahedra that share corners with two equivalent O(3)LiLa3Ti2 octahedra, corners with four equivalent O(4)La3Ti2 square pyramids, edges with two equivalent O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms to form distorted OLa3Ti2 square pyramids that share corners with four equivalent O(3)LiLa3Ti2 octahedra, corners with three equivalent O(4)La3Ti2 square pyramids,  an edgeedge with one O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles range from 1-87°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one La(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms.