NdTiTaO6 crystallizes in the orthorhombic Pna2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. 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 four equivalent Ta(1)O6 octahedra and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. Ta(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 TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi tetrahedra.
NdTiTaO6 crystallizes in the orthorhombic Pna2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Nd(1)-O(1) bond length is 2.44 Å. The Nd(1)-O(2) bond length is 2.51 Å. The Nd(1)-O(3) bond length is 2.54 Å. The Nd(1)-O(4) bond length is 2.46 Å. There is one shorter (2.43 Å) and one longer (2.50 Å) Nd(1)-O(5) bond length. There is one shorter (2.46 Å) and one longer (2.49 Å) Nd(1)-O(6) bond length. 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 four equivalent Ta(1)O6 octahedra and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. The Ti(1)-O(1) bond length is 1.95 Å. The Ti(1)-O(2) bond length is 2.02 Å. The Ti(1)-O(3) bond length is 1.87 Å. The Ti(1)-O(4) bond length is 1.99 Å. The Ti(1)-O(5) bond length is 2.20 Å. The Ti(1)-O(6) bond length is 1.95 Å. Ta(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 TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. The Ta(1)-O(1) bond length is 1.98 Å. The Ta(1)-O(2) bond length is 1.90 Å. The Ta(1)-O(3) bond length is 2.03 Å. The Ta(1)-O(4) bond length is 2.00 Å. The Ta(1)-O(5) bond length is 1.97 Å. The Ta(1)-O(6) bond length is 2.17 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi tetrahedra.