NdTa2O6 crystallizes in the tetragonal P4/mmm space group. 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, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ta(1)O6 octahedra. Ta(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Ta(1) atoms.
NdTa2O6 crystallizes in the tetragonal P4/mmm space group. 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, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ta(1)O6 octahedra. All Nd(1)-O(3) bond lengths are 2.82 Å. All Nd(1)-O(1) bond lengths are 2.66 Å. Ta(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. The Ta(1)-O(2) bond length is 1.93 Å. The Ta(1)-O(3) bond length is 2.06 Å. All Ta(1)-O(1) bond lengths are 2.02 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Ta(1) atoms.