NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.
NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.83 Å. All Ba(1)-O(2) bond lengths are 2.92 Å. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Nd(1)-O(2) bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. The Cu(1)-O(1) bond length is 2.56 Å. All Cu(1)-O(2) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. Both Cu(2)-O(1) bond lengths are 1.80 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.