LiNdTi2O6 crystallizes in the monoclinic Pm 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(8), two equivalent O(1), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(6), one O(8), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(2)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 20-32°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 18-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom to form distorted ONd2Ti2 tetrahedra that share  a cornercorner with one O(8)Li2Ti2 trigonal pyramid and  an edgeedge with one O(2)Nd2Ti2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nd(1), two equivalent Nd(2), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), and two equivalent Ti(2) atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids.
LiNdTi2O6 crystallizes in the monoclinic Pm 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(8), two equivalent O(1), and two equivalent O(3) atoms. The Li(1)-O(8) bond length is 2.44 Å. Both Li(1)-O(1) bond lengths are 2.45 Å. Both Li(1)-O(3) bond lengths are 2.17 Å. In the second Li site, Li(2) is bonded to one O(6), one O(8), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(2)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. The Li(2)-O(6) bond length is 2.08 Å. The Li(2)-O(8) bond length is 2.02 Å. Both Li(2)-O(3) bond lengths are 2.18 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(4) atoms. The Nd(1)-O(5) bond length is 2.44 Å. The Nd(1)-O(7) bond length is 2.38 Å. Both Nd(1)-O(2) bond lengths are 2.42 Å. Both Nd(1)-O(4) bond lengths are 2.44 Å. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. The Nd(2)-O(5) bond length is 2.33 Å. Both Nd(2)-O(1) bond lengths are 2.63 Å. Both Nd(2)-O(2) bond lengths are 2.49 Å. Both Nd(2)-O(4) bond lengths are 2.46 Å. There is one shorter (2.68 Å) and one longer (2.90 Å) Nd(2)-O(7) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 20-32°. The Ti(1)-O(1) bond length is 1.92 Å. The Ti(1)-O(2) bond length is 1.87 Å. The Ti(1)-O(3) bond length is 2.15 Å. The Ti(1)-O(4) bond length is 2.02 Å. The Ti(1)-O(5) bond length is 2.09 Å. The Ti(1)-O(6) bond length is 1.88 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 18-39°. The Ti(2)-O(1) bond length is 1.95 Å. The Ti(2)-O(2) bond length is 2.15 Å. The Ti(2)-O(3) bond length is 1.85 Å. The Ti(2)-O(4) bond length is 2.02 Å. The Ti(2)-O(7) bond length is 2.10 Å. The Ti(2)-O(8) bond length is 1.89 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom to form distorted ONd2Ti2 tetrahedra that share  a cornercorner with one O(8)Li2Ti2 trigonal pyramid and  an edgeedge with one O(2)Nd2Ti2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nd(1), two equivalent Nd(2), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), and two equivalent Ti(2) atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids.