Nb3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to eight equivalent Nb(2) and four equivalent Ni(1) atoms to form distorted NbNb8Ni4 cuboctahedra that share corners with four equivalent Nb(1)Nb8Ni4 cuboctahedra, corners with eight equivalent Ni(1)Nb12 cuboctahedra, edges with eight equivalent Nb(1)Nb8Ni4 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Ni4 cuboctahedra, faces with four equivalent Nb(1)Nb8Ni4 cuboctahedra, faces with six equivalent Ni(1)Nb12 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Ni4 cuboctahedra. In the second Nb site, Nb(2) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Ni(1) atoms to form NbNb8Ni4 cuboctahedra that share corners with twelve equivalent Nb(2)Nb8Ni4 cuboctahedra, edges with eight equivalent Nb(1)Nb8Ni4 cuboctahedra, edges with eight equivalent Nb(2)Nb8Ni4 cuboctahedra, edges with eight equivalent Ni(1)Nb12 cuboctahedra, faces with four equivalent Nb(1)Nb8Ni4 cuboctahedra, faces with four equivalent Ni(1)Nb12 cuboctahedra, and faces with ten equivalent Nb(2)Nb8Ni4 cuboctahedra. Ni(1) is bonded to four equivalent Nb(1) and eight equivalent Nb(2) atoms to form NiNb12 cuboctahedra that share corners with four equivalent Ni(1)Nb12 cuboctahedra, corners with eight equivalent Nb(1)Nb8Ni4 cuboctahedra, edges with eight equivalent Ni(1)Nb12 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Ni4 cuboctahedra, faces with four equivalent Ni(1)Nb12 cuboctahedra, faces with six equivalent Nb(1)Nb8Ni4 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Ni4 cuboctahedra.
Nb3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to eight equivalent Nb(2) and four equivalent Ni(1) atoms to form distorted NbNb8Ni4 cuboctahedra that share corners with four equivalent Nb(1)Nb8Ni4 cuboctahedra, corners with eight equivalent Ni(1)Nb12 cuboctahedra, edges with eight equivalent Nb(1)Nb8Ni4 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Ni4 cuboctahedra, faces with four equivalent Nb(1)Nb8Ni4 cuboctahedra, faces with six equivalent Ni(1)Nb12 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Ni4 cuboctahedra. All Nb(1)-Nb(2) bond lengths are 2.90 Å. All Nb(1)-Ni(1) bond lengths are 2.81 Å. In the second Nb site, Nb(2) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Ni(1) atoms to form NbNb8Ni4 cuboctahedra that share corners with twelve equivalent Nb(2)Nb8Ni4 cuboctahedra, edges with eight equivalent Nb(1)Nb8Ni4 cuboctahedra, edges with eight equivalent Nb(2)Nb8Ni4 cuboctahedra, edges with eight equivalent Ni(1)Nb12 cuboctahedra, faces with four equivalent Nb(1)Nb8Ni4 cuboctahedra, faces with four equivalent Ni(1)Nb12 cuboctahedra, and faces with ten equivalent Nb(2)Nb8Ni4 cuboctahedra. All Nb(2)-Nb(2) bond lengths are 2.81 Å. All Nb(2)-Ni(1) bond lengths are 2.90 Å. Ni(1) is bonded to four equivalent Nb(1) and eight equivalent Nb(2) atoms to form NiNb12 cuboctahedra that share corners with four equivalent Ni(1)Nb12 cuboctahedra, corners with eight equivalent Nb(1)Nb8Ni4 cuboctahedra, edges with eight equivalent Ni(1)Nb12 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Ni4 cuboctahedra, faces with four equivalent Ni(1)Nb12 cuboctahedra, faces with six equivalent Nb(1)Nb8Ni4 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Ni4 cuboctahedra.