NdTaO4 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 32-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one Ta(1) atom. In the second O site, O(2) is bonded to three equivalent Nd(1) and one Ta(1) atom to form a mixture of distorted corner and edge-sharing ONd3Ta tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Ta(1) atoms.
NdTaO4 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. The Nd(1)-O(3) bond length is 2.46 Å. The Nd(1)-O(4) bond length is 2.66 Å. There are a spread of Nd(1)-O(1) bond distances ranging from 2.36-2.82 Å. There are a spread of Nd(1)-O(2) bond distances ranging from 2.32-2.52 Å. Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 32-44°. The Ta(1)-O(1) bond length is 1.91 Å. The Ta(1)-O(2) bond length is 2.03 Å. There is one shorter (1.98 Å) and one longer (2.04 Å) Ta(1)-O(3) bond length. There is one shorter (1.96 Å) and one longer (2.06 Å) Ta(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one Ta(1) atom. In the second O site, O(2) is bonded to three equivalent Nd(1) and one Ta(1) atom to form a mixture of distorted corner and edge-sharing ONd3Ta tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Ta(1) atoms.