Nd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1) and eight equivalent O(2) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form OBa2Nd4 octahedra that share corners with six equivalent O(1)Ba2Nd4 octahedra, corners with sixteen equivalent O(2)Ba2Nd3Pd octahedra, and faces with eight equivalent O(2)Ba2Nd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to two equivalent Ba(1), three equivalent Nd(1), and one Pd(1) atom to form distorted OBa2Nd3Pd octahedra that share corners with four equivalent O(1)Ba2Nd4 octahedra, corners with thirteen equivalent O(2)Ba2Nd3Pd octahedra, edges with five equivalent O(2)Ba2Nd3Pd octahedra, faces with two equivalent O(1)Ba2Nd4 octahedra, and faces with three equivalent O(2)Ba2Nd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-76°.
Nd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1) and eight equivalent O(2) atoms. Both Ba(1)-O(1) bond lengths are 2.99 Å. All Ba(1)-O(2) bond lengths are 3.03 Å. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Both Nd(1)-O(1) bond lengths are 2.52 Å. There are two shorter (2.33 Å) and four longer (2.61 Å) Nd(1)-O(2) bond lengths. Pd(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Pd(1)-O(2) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form OBa2Nd4 octahedra that share corners with six equivalent O(1)Ba2Nd4 octahedra, corners with sixteen equivalent O(2)Ba2Nd3Pd octahedra, and faces with eight equivalent O(2)Ba2Nd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to two equivalent Ba(1), three equivalent Nd(1), and one Pd(1) atom to form distorted OBa2Nd3Pd octahedra that share corners with four equivalent O(1)Ba2Nd4 octahedra, corners with thirteen equivalent O(2)Ba2Nd3Pd octahedra, edges with five equivalent O(2)Ba2Nd3Pd octahedra, faces with two equivalent O(1)Ba2Nd4 octahedra, and faces with three equivalent O(2)Ba2Nd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-76°.