NbPd3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Pd(4), two equivalent Pd(2), three equivalent Pd(3), and six equivalent Pd(1) atoms to form NbPd12 cuboctahedra that share  a cornercorner with one Nb(2)Pd12 cuboctahedra, corners with two equivalent Nb(1)Pd12 cuboctahedra, corners with four equivalent Pd(1)Nb4Pd8 cuboctahedra, corners with six equivalent Pd(3)Nb4Pd8 cuboctahedra, edges with three equivalent Nb(2)Pd12 cuboctahedra, edges with four equivalent Nb(1)Pd12 cuboctahedra, edges with six equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with two equivalent Nb(2)Pd12 cuboctahedra, faces with two equivalent Pd(2)Nb4Pd8 cuboctahedra, faces with three equivalent Nb(1)Pd12 cuboctahedra, faces with four equivalent Pd(3)Nb4Pd8 cuboctahedra, and faces with six equivalent Pd(1)Nb4Pd8 cuboctahedra. In the second Nb site, Nb(2) is bonded to two equivalent Pd(3), two equivalent Pd(4), four equivalent Pd(1), and four equivalent Pd(2) atoms to form NbPd12 cuboctahedra that share corners with two equivalent Nb(1)Pd12 cuboctahedra, corners with two equivalent Nb(2)Pd12 cuboctahedra, corners with four equivalent Pd(3)Nb4Pd8 cuboctahedra, edges with two equivalent Nb(2)Pd12 cuboctahedra, edges with four equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with six equivalent Nb(1)Pd12 cuboctahedra, edges with twelve equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with four equivalent Nb(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with four equivalent Pd(2)Nb4Pd8 cuboctahedra, and faces with four equivalent Pd(3)Nb4Pd8 cuboctahedra. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to one Nb(2), three equivalent Nb(1), one Pd(2), one Pd(4), three equivalent Pd(1), and three equivalent Pd(3) atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with two equivalent Nb(1)Pd12 cuboctahedra, corners with two equivalent Pd(3)Nb4Pd8 cuboctahedra, corners with three equivalent Pd(2)Nb4Pd8 cuboctahedra, corners with eight equivalent Pd(1)Nb4Pd8 cuboctahedra, edges with three equivalent Nb(2)Pd12 cuboctahedra, edges with three equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with four equivalent Nb(1)Pd12 cuboctahedra, edges with four equivalent Pd(1)Nb4Pd8 cuboctahedra, edges with four equivalent Pd(3)Nb4Pd8 cuboctahedra,  a faceface with one Nb(2)Pd12 cuboctahedra, faces with three equivalent Nb(1)Pd12 cuboctahedra, faces with three equivalent Pd(3)Nb4Pd8 cuboctahedra, faces with four equivalent Pd(2)Nb4Pd8 cuboctahedra, and faces with seven equivalent Pd(1)Nb4Pd8 cuboctahedra. In the second Pd site, Pd(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(4) atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with six equivalent Pd(1)Nb4Pd8 cuboctahedra, corners with six equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with two equivalent Nb(2)Pd12 cuboctahedra, edges with two equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with six equivalent Nb(1)Pd12 cuboctahedra, edges with six equivalent Pd(1)Nb4Pd8 cuboctahedra, edges with six equivalent Pd(3)Nb4Pd8 cuboctahedra, faces with two equivalent Nb(1)Pd12 cuboctahedra, faces with two equivalent Nb(2)Pd12 cuboctahedra, faces with two equivalent Pd(2)Nb4Pd8 cuboctahedra, faces with two equivalent Pd(3)Nb4Pd8 cuboctahedra, and faces with eight equivalent Pd(1)Nb4Pd8 cuboctahedra. In the third Pd site, Pd(3) is bonded to one Nb(2), three equivalent Nb(1), two equivalent Pd(2), and six equivalent Pd(1) atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with two equivalent Nb(2)Pd12 cuboctahedra, corners with two equivalent Pd(3)Nb4Pd8 cuboctahedra, corners with four equivalent Pd(1)Nb4Pd8 cuboctahedra, corners with six equivalent Nb(1)Pd12 cuboctahedra, edges with four equivalent Pd(3)Nb4Pd8 cuboctahedra, edges with six equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with two equivalent Nb(2)Pd12 cuboctahedra, faces with two equivalent Pd(2)Nb4Pd8 cuboctahedra, faces with three equivalent Pd(3)Nb4Pd8 cuboctahedra, faces with four equivalent Nb(1)Pd12 cuboctahedra, and faces with six equivalent Pd(1)Nb4Pd8 cuboctahedra. In the fourth Pd site, Pd(4) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1), two equivalent Nb(2), four equivalent Pd(1), and four equivalent Pd(2) atoms.
NbPd3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Pd(4), two equivalent Pd(2), three equivalent Pd(3), and six equivalent Pd(1) atoms to form NbPd12 cuboctahedra that share  a cornercorner with one Nb(2)Pd12 cuboctahedra, corners with two equivalent Nb(1)Pd12 cuboctahedra, corners with four equivalent Pd(1)Nb4Pd8 cuboctahedra, corners with six equivalent Pd(3)Nb4Pd8 cuboctahedra, edges with three equivalent Nb(2)Pd12 cuboctahedra, edges with four equivalent Nb(1)Pd12 cuboctahedra, edges with six equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with two equivalent Nb(2)Pd12 cuboctahedra, faces with two equivalent Pd(2)Nb4Pd8 cuboctahedra, faces with three equivalent Nb(1)Pd12 cuboctahedra, faces with four equivalent Pd(3)Nb4Pd8 cuboctahedra, and faces with six equivalent Pd(1)Nb4Pd8 cuboctahedra. The Nb(1)-Pd(4) bond length is 2.73 Å. Both Nb(1)-Pd(2) bond lengths are 2.79 Å. There are two shorter (2.76 Å) and one longer (2.82 Å) Nb(1)-Pd(3) bond length. There are two shorter (2.80 Å) and four longer (2.82 Å) Nb(1)-Pd(1) bond lengths. In the second Nb site, Nb(2) is bonded to two equivalent Pd(3), two equivalent Pd(4), four equivalent Pd(1), and four equivalent Pd(2) atoms to form NbPd12 cuboctahedra that share corners with two equivalent Nb(1)Pd12 cuboctahedra, corners with two equivalent Nb(2)Pd12 cuboctahedra, corners with four equivalent Pd(3)Nb4Pd8 cuboctahedra, edges with two equivalent Nb(2)Pd12 cuboctahedra, edges with four equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with six equivalent Nb(1)Pd12 cuboctahedra, edges with twelve equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with four equivalent Nb(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with four equivalent Pd(2)Nb4Pd8 cuboctahedra, and faces with four equivalent Pd(3)Nb4Pd8 cuboctahedra. Both Nb(2)-Pd(3) bond lengths are 2.78 Å. Both Nb(2)-Pd(4) bond lengths are 2.76 Å. All Nb(2)-Pd(1) bond lengths are 2.81 Å. All Nb(2)-Pd(2) bond lengths are 2.80 Å. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to one Nb(2), three equivalent Nb(1), one Pd(2), one Pd(4), three equivalent Pd(1), and three equivalent Pd(3) atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with two equivalent Nb(1)Pd12 cuboctahedra, corners with two equivalent Pd(3)Nb4Pd8 cuboctahedra, corners with three equivalent Pd(2)Nb4Pd8 cuboctahedra, corners with eight equivalent Pd(1)Nb4Pd8 cuboctahedra, edges with three equivalent Nb(2)Pd12 cuboctahedra, edges with three equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with four equivalent Nb(1)Pd12 cuboctahedra, edges with four equivalent Pd(1)Nb4Pd8 cuboctahedra, edges with four equivalent Pd(3)Nb4Pd8 cuboctahedra,  a faceface with one Nb(2)Pd12 cuboctahedra, faces with three equivalent Nb(1)Pd12 cuboctahedra, faces with three equivalent Pd(3)Nb4Pd8 cuboctahedra, faces with four equivalent Pd(2)Nb4Pd8 cuboctahedra, and faces with seven equivalent Pd(1)Nb4Pd8 cuboctahedra. The Pd(1)-Pd(2) bond length is 2.79 Å. The Pd(1)-Pd(4) bond length is 2.83 Å. There are a spread of Pd(1)-Pd(1) bond distances ranging from 2.75-2.78 Å. There is one shorter (2.79 Å) and two longer (2.81 Å) Pd(1)-Pd(3) bond lengths. In the second Pd site, Pd(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(4) atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with six equivalent Pd(1)Nb4Pd8 cuboctahedra, corners with six equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with two equivalent Nb(2)Pd12 cuboctahedra, edges with two equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with six equivalent Nb(1)Pd12 cuboctahedra, edges with six equivalent Pd(1)Nb4Pd8 cuboctahedra, edges with six equivalent Pd(3)Nb4Pd8 cuboctahedra, faces with two equivalent Nb(1)Pd12 cuboctahedra, faces with two equivalent Nb(2)Pd12 cuboctahedra, faces with two equivalent Pd(2)Nb4Pd8 cuboctahedra, faces with two equivalent Pd(3)Nb4Pd8 cuboctahedra, and faces with eight equivalent Pd(1)Nb4Pd8 cuboctahedra. There is one shorter (2.74 Å) and one longer (2.78 Å) Pd(2)-Pd(2) bond length. Both Pd(2)-Pd(3) bond lengths are 2.78 Å. There is one shorter (2.76 Å) and one longer (2.85 Å) Pd(2)-Pd(4) bond length. In the third Pd site, Pd(3) is bonded to one Nb(2), three equivalent Nb(1), two equivalent Pd(2), and six equivalent Pd(1) atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with two equivalent Nb(2)Pd12 cuboctahedra, corners with two equivalent Pd(3)Nb4Pd8 cuboctahedra, corners with four equivalent Pd(1)Nb4Pd8 cuboctahedra, corners with six equivalent Nb(1)Pd12 cuboctahedra, edges with four equivalent Pd(3)Nb4Pd8 cuboctahedra, edges with six equivalent Pd(2)Nb4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Nb4Pd8 cuboctahedra, faces with two equivalent Nb(2)Pd12 cuboctahedra, faces with two equivalent Pd(2)Nb4Pd8 cuboctahedra, faces with three equivalent Pd(3)Nb4Pd8 cuboctahedra, faces with four equivalent Nb(1)Pd12 cuboctahedra, and faces with six equivalent Pd(1)Nb4Pd8 cuboctahedra. In the fourth Pd site, Pd(4) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1), two equivalent Nb(2), four equivalent Pd(1), and four equivalent Pd(2) atoms.