Materials Data on TlCr5S8 by Materials Project
TlCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.39 Å) and two longer (2.41 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. Tl1+ is bonded in a 12-coordinate geometry to two equivalent Tl1+ and ten S2- atoms. Both Tl–Tl bond lengths are 3.49 Å. There are a spread of Tl–S bond distances ranging from 3.37–3.65 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom.