Materials Data on Cr5S6 by Materials Project
Cr5S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are seven inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.39 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Cr–S bond lengths are 2.49 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–S bond lengths. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.47 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are three shorter (2.41 Å) and three longer (2.47 Å) Cr–S bond lengths. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Cr–S bond lengths are 2.42 Å. In the seventh Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.