Nd3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Hf4 cuboctahedra. In the second Nd site, Nd(2) is bonded to eight equivalent Nd(1) and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with four equivalent Nd(2)Nd8Hf4 cuboctahedra, corners with eight equivalent Hf(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with six equivalent Hf(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra. Hf(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form HfNd12 cuboctahedra that share corners with four equivalent Hf(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Nd8Hf4 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra.
Nd3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Hf4 cuboctahedra. All Nd(1)-Nd(1) bond lengths are 3.54 Å. All Nd(1)-Nd(2) bond lengths are 3.53 Å. All Nd(1)-Hf(1) bond lengths are 3.53 Å. In the second Nd site, Nd(2) is bonded to eight equivalent Nd(1) and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with four equivalent Nd(2)Nd8Hf4 cuboctahedra, corners with eight equivalent Hf(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with six equivalent Hf(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra. All Nd(2)-Hf(1) bond lengths are 3.54 Å. Hf(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form HfNd12 cuboctahedra that share corners with four equivalent Hf(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Nd8Hf4 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra.