Materials Data on Cr4Te3S by Materials Project
Cr4Te3S is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five Te2- and one S2- atom to form a mixture of edge, face, and corner-sharing CrTe5S octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cr–Te bond distances ranging from 2.83–2.88 Å. The Cr–S bond length is 2.58 Å. In the second Cr2+ site, Cr2+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Cr–Te bond distances ranging from 2.79–2.91 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cr–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. S2- is bonded in a 6-coordinate geometry to six Cr2+ atoms.