Materials Data on TlCrS2 by Materials Project

Abstract

TlCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Cr–S bond lengths. Tl1+ is bonded in a 12-coordinate geometry to six S2- atoms. There are three shorter (3.20 Å) and three longer (3.22 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms.