Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(2)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms.
Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(2)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. All Fe(1)-S(1) bond lengths are 2.32 Å. In the second Fe site, Fe(2) is bonded to four equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe(2)-S(1) bond lengths are 2.14 Å. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms.