NaNdTiO4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Ti(1) atom. In the second O site, O(2) is bonded to five equivalent Na(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms.
NaNdTiO4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There is one shorter (2.33 Å) and four longer (2.66 Å) Na(1)-O(2) bond lengths. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. All Nd(1)-O(3) bond lengths are 2.50 Å. There is one shorter (2.33 Å) and four longer (2.71 Å) Nd(1)-O(1) bond lengths. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. The Ti(1)-O(1) bond length is 2.64 Å. The Ti(1)-O(2) bond length is 1.77 Å. All Ti(1)-O(3) bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Ti(1) atom. In the second O site, O(2) is bonded to five equivalent Na(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms.