Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Ni(2)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to four equivalent S(1) atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded to one Ni(2) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SNi4 trigonal pyramids.
Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Ni(2)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. All Ni(1)-S(1) bond lengths are 2.27 Å. In the second Ni site, Ni(2) is bonded to four equivalent S(1) atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni(2)-S(1) bond lengths are 2.17 Å. S(1) is bonded to one Ni(2) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SNi4 trigonal pyramids.