NbPd4 crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent Nb(1) and six equivalent Pd(1) atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with six equivalent Nb(1)Nb6Pd6 cuboctahedra; corners with six Pd(2,2)Pd12 cuboctahedra; edges with six equivalent Nb(1)Nb6Pd6 cuboctahedra; edges with six Pd(2,2)Pd12 cuboctahedra; edges with twelve equivalent Pd(1)Nb3Pd9 cuboctahedra; faces with six equivalent Nb(1)Nb6Pd6 cuboctahedra; and faces with twelve equivalent Pd(1)Nb3Pd9 cuboctahedra. There are three inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine Pd(2,2) atoms to form PdPd12 cuboctahedra that share corners with three equivalent Nb(1)Nb6Pd6 cuboctahedra; corners with three equivalent Pd(1)Nb3Pd9 cuboctahedra; corners with six equivalent Pd(2)Pd12 cuboctahedra; edges with three equivalent Nb(1)Nb6Pd6 cuboctahedra; edges with nine equivalent Pd(1)Nb3Pd9 cuboctahedra; edges with twelve Pd(2,2)Pd12 cuboctahedra; faces with six equivalent Pd(1)Nb3Pd9 cuboctahedra; and faces with twelve Pd(2,2)Pd12 cuboctahedra. In the second Pd site, Pd(1) is bonded to three equivalent Nb(1), three equivalent Pd(2), and six equivalent Pd(1) atoms to form distorted PdNb3Pd9 cuboctahedra that share corners with three equivalent Pd(2)Pd12 cuboctahedra, corners with nine equivalent Pd(1)Nb3Pd9 cuboctahedra, edges with six equivalent Nb(1)Nb6Pd6 cuboctahedra, edges with nine equivalent Pd(1)Nb3Pd9 cuboctahedra, edges with nine equivalent Pd(2)Pd12 cuboctahedra, faces with six equivalent Nb(1)Nb6Pd6 cuboctahedra, faces with six equivalent Pd(1)Nb3Pd9 cuboctahedra, and faces with six equivalent Pd(2)Pd12 cuboctahedra. In the third Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine equivalent Pd(2) atoms to form PdPd12 cuboctahedra that share corners with three equivalent Nb(1)Nb6Pd6 cuboctahedra, corners with three equivalent Pd(1)Nb3Pd9 cuboctahedra, corners with six equivalent Pd(2)Pd12 cuboctahedra, edges with three equivalent Nb(1)Nb6Pd6 cuboctahedra, edges with nine equivalent Pd(1)Nb3Pd9 cuboctahedra, edges with twelve equivalent Pd(2)Pd12 cuboctahedra, faces with six equivalent Pd(1)Nb3Pd9 cuboctahedra, and faces with twelve equivalent Pd(2)Pd12 cuboctahedra.
NbPd4 crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent Nb(1) and six equivalent Pd(1) atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with six equivalent Nb(1)Nb6Pd6 cuboctahedra; corners with six Pd(2,2)Pd12 cuboctahedra; edges with six equivalent Nb(1)Nb6Pd6 cuboctahedra; edges with six Pd(2,2)Pd12 cuboctahedra; edges with twelve equivalent Pd(1)Nb3Pd9 cuboctahedra; faces with six equivalent Nb(1)Nb6Pd6 cuboctahedra; and faces with twelve equivalent Pd(1)Nb3Pd9 cuboctahedra. All Nb(1)-Nb(1) bond lengths are 2.84 Å. All Nb(1)-Pd(1) bond lengths are 2.80 Å. There are three inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine Pd(2,2) atoms to form PdPd12 cuboctahedra that share corners with three equivalent Nb(1)Nb6Pd6 cuboctahedra; corners with three equivalent Pd(1)Nb3Pd9 cuboctahedra; corners with six equivalent Pd(2)Pd12 cuboctahedra; edges with three equivalent Nb(1)Nb6Pd6 cuboctahedra; edges with nine equivalent Pd(1)Nb3Pd9 cuboctahedra; edges with twelve Pd(2,2)Pd12 cuboctahedra; faces with six equivalent Pd(1)Nb3Pd9 cuboctahedra; and faces with twelve Pd(2,2)Pd12 cuboctahedra. All Pd(2)-Pd(1) bond lengths are 2.84 Å. There are three shorter (2.82 Å) and six longer (2.84 Å) Pd(2)-Pd(2,2) bond lengths. In the second Pd site, Pd(1) is bonded to three equivalent Nb(1), three equivalent Pd(2), and six equivalent Pd(1) atoms to form distorted PdNb3Pd9 cuboctahedra that share corners with three equivalent Pd(2)Pd12 cuboctahedra, corners with nine equivalent Pd(1)Nb3Pd9 cuboctahedra, edges with six equivalent Nb(1)Nb6Pd6 cuboctahedra, edges with nine equivalent Pd(1)Nb3Pd9 cuboctahedra, edges with nine equivalent Pd(2)Pd12 cuboctahedra, faces with six equivalent Nb(1)Nb6Pd6 cuboctahedra, faces with six equivalent Pd(1)Nb3Pd9 cuboctahedra, and faces with six equivalent Pd(2)Pd12 cuboctahedra. All Pd(1)-Pd(2) bond lengths are 2.84 Å. All Pd(1)-Pd(1) bond lengths are 2.84 Å. In the third Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine equivalent Pd(2) atoms to form PdPd12 cuboctahedra that share corners with three equivalent Nb(1)Nb6Pd6 cuboctahedra, corners with three equivalent Pd(1)Nb3Pd9 cuboctahedra, corners with six equivalent Pd(2)Pd12 cuboctahedra, edges with three equivalent Nb(1)Nb6Pd6 cuboctahedra, edges with nine equivalent Pd(1)Nb3Pd9 cuboctahedra, edges with twelve equivalent Pd(2)Pd12 cuboctahedra, faces with six equivalent Pd(1)Nb3Pd9 cuboctahedra, and faces with twelve equivalent Pd(2)Pd12 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.84 Å) Pd(2)-Pd(2) bond lengths.