Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Zr(2)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. In the second Zr site, Zr(2) is bonded to four equivalent S(1) atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2) and three equivalent Zr(1) atoms.
Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Zr(2)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. All Zr(1)-S(1) bond lengths are 2.63 Å. In the second Zr site, Zr(2) is bonded to four equivalent S(1) atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr(2)-S(1) bond lengths are 2.44 Å. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2) and three equivalent Zr(1) atoms.