Ni3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form NbNi12 cuboctahedra that share corners with four equivalent Nb(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Nb4Ni8 cuboctahedra, edges with eight equivalent Nb(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Nb4Ni8 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Nb4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)Nb4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Nb(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Nb4Ni8 cuboctahedra, edges with eight equivalent Nb(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Nb4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Nb4Ni8 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Nb4Ni8 cuboctahedra, and faces with ten equivalent Ni(1)Nb4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Nb(1) and eight equivalent Ni(1) atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Nb4Ni8 cuboctahedra, corners with eight equivalent Nb(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Nb4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)Nb4Ni8 cuboctahedra, faces with four equivalent Ni(2)Nb4Ni8 cuboctahedra, faces with six equivalent Nb(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Nb4Ni8 cuboctahedra.
Ni3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form NbNi12 cuboctahedra that share corners with four equivalent Nb(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Nb4Ni8 cuboctahedra, edges with eight equivalent Nb(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Nb4Ni8 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Nb4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)Nb4Ni8 cuboctahedra. All Nb(1)-Ni(2) bond lengths are 2.56 Å. All Nb(1)-Ni(1) bond lengths are 2.59 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Nb(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Nb4Ni8 cuboctahedra, edges with eight equivalent Nb(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Nb4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Nb4Ni8 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Nb4Ni8 cuboctahedra, and faces with ten equivalent Ni(1)Nb4Ni8 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.56 Å. All Ni(1)-Ni(2) bond lengths are 2.59 Å. In the second Ni site, Ni(2) is bonded to four equivalent Nb(1) and eight equivalent Ni(1) atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Nb4Ni8 cuboctahedra, corners with eight equivalent Nb(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Nb4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)Nb4Ni8 cuboctahedra, faces with four equivalent Ni(2)Nb4Ni8 cuboctahedra, faces with six equivalent Nb(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Nb4Ni8 cuboctahedra.