Cr3S4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Cr site, Cr(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms. In the second S site, S(2) is bonded to two equivalent Cr(1) and three equivalent Cr(2) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.
Cr3S4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. Both Cr(1)-S(1) bond lengths are 2.47 Å. All Cr(1)-S(2) bond lengths are 2.50 Å. In the second Cr site, Cr(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two shorter (2.37 Å) and one longer (2.41 Å) Cr(2)-S(1) bond length. There is one shorter (2.46 Å) and two longer (2.51 Å) Cr(2)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms. In the second S site, S(2) is bonded to two equivalent Cr(1) and three equivalent Cr(2) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.