Ni3S is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent S(1) atoms to form distorted NiNi8S4 cuboctahedra that share corners with twelve equivalent Ni(1)Ni8S4 cuboctahedra, edges with eight equivalent Ni(1)Ni8S4 cuboctahedra, edges with eight equivalent S(1)Ni12 cuboctahedra, faces with four equivalent S(1)Ni12 cuboctahedra, and faces with ten equivalent Ni(1)Ni8S4 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted square co-planar geometry to eight equivalent Ni(1) and four equivalent S(1) atoms. S(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form SNi12 cuboctahedra that share corners with four equivalent S(1)Ni12 cuboctahedra, edges with eight equivalent S(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Ni8S4 cuboctahedra, faces with four equivalent S(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ni8S4 cuboctahedra.
Ni3S is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent S(1) atoms to form distorted NiNi8S4 cuboctahedra that share corners with twelve equivalent Ni(1)Ni8S4 cuboctahedra, edges with eight equivalent Ni(1)Ni8S4 cuboctahedra, edges with eight equivalent S(1)Ni12 cuboctahedra, faces with four equivalent S(1)Ni12 cuboctahedra, and faces with ten equivalent Ni(1)Ni8S4 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.47 Å. All Ni(1)-Ni(2) bond lengths are 2.53 Å. All Ni(1)-S(1) bond lengths are 2.53 Å. In the second Ni site, Ni(2) is bonded in a distorted square co-planar geometry to eight equivalent Ni(1) and four equivalent S(1) atoms. All Ni(2)-S(1) bond lengths are 2.47 Å. S(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form SNi12 cuboctahedra that share corners with four equivalent S(1)Ni12 cuboctahedra, edges with eight equivalent S(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Ni8S4 cuboctahedra, faces with four equivalent S(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ni8S4 cuboctahedra.