Nd2Pd2O5 crystallizes in the tetragonal P4_2/m space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Pd(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Nd(1) and two equivalent Pd(1) atoms to form distorted ONd3Pd2 trigonal bipyramids that share corners with four equivalent O(2)Nd4 tetrahedra, corners with eight equivalent O(1)Nd3Pd2 trigonal bipyramids,  an edgeedge with one O(2)Nd4 tetrahedra, edges with five equivalent O(1)Nd3Pd2 trigonal bipyramids, and  a faceface with one O(1)Nd3Pd2 trigonal bipyramid. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with sixteen equivalent O(1)Nd3Pd2 trigonal bipyramids, edges with two equivalent O(2)Nd4 tetrahedra, and edges with four equivalent O(1)Nd3Pd2 trigonal bipyramids.
Nd2Pd2O5 crystallizes in the tetragonal P4_2/m space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Nd(1)-O(2) bond lengths are 2.33 Å. There are a spread of Nd(1)-O(1) bond distances ranging from 2.46-2.66 Å. Pd(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Pd(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Nd(1) and two equivalent Pd(1) atoms to form distorted ONd3Pd2 trigonal bipyramids that share corners with four equivalent O(2)Nd4 tetrahedra, corners with eight equivalent O(1)Nd3Pd2 trigonal bipyramids,  an edgeedge with one O(2)Nd4 tetrahedra, edges with five equivalent O(1)Nd3Pd2 trigonal bipyramids, and  a faceface with one O(1)Nd3Pd2 trigonal bipyramid. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with sixteen equivalent O(1)Nd3Pd2 trigonal bipyramids, edges with two equivalent O(2)Nd4 tetrahedra, and edges with four equivalent O(1)Nd3Pd2 trigonal bipyramids.