Nd2TiCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Ti(1), and one Cu(1) atom to form distorted corner-sharing ONd2TiCu tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Cu(1) atom.
Nd2TiCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.37 Å) and one longer (2.41 Å) Nd(1)-O(1) bond length. There are a spread of Nd(1)-O(2) bond distances ranging from 2.37-2.66 Å. There are a spread of Nd(1)-O(3) bond distances ranging from 2.43-2.68 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Both Ti(1)-O(1) bond lengths are 1.99 Å. Both Ti(1)-O(2) bond lengths are 1.94 Å. Both Ti(1)-O(3) bond lengths are 2.00 Å. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 2.23 Å. Both Cu(1)-O(3) bond lengths are 2.17 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Ti(1), and one Cu(1) atom to form distorted corner-sharing ONd2TiCu tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Cu(1) atom.