Cr5S6 crystallizes in the trigonal P-31c space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Cr site, Cr(3) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth Cr site, Cr(4) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. S(1) is bonded to one Cr(2), one Cr(3), one Cr(4), and two equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.
Cr5S6 crystallizes in the trigonal P-31c space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. All Cr(1)-S(1) bond lengths are 2.43 Å. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. All Cr(2)-S(1) bond lengths are 2.47 Å. In the third Cr site, Cr(3) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr(3)-S(1) bond lengths are 2.45 Å. In the fourth Cr site, Cr(4) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. All Cr(4)-S(1) bond lengths are 2.42 Å. S(1) is bonded to one Cr(2), one Cr(3), one Cr(4), and two equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.