LiNdTi4O12 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms.
LiNdTi4O12 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Li(1)-O(2) bond lengths are 2.72 Å. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra and faces with eight equivalent Ti(1)O6 octahedra. All Nd(1)-O(3) bond lengths are 2.72 Å. All Nd(1)-O(1) bond lengths are 2.62 Å. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Ti(1)-O(2) bond length is 1.87 Å. The Ti(1)-O(3) bond length is 2.07 Å. All Ti(1)-O(1) bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms.