Materials Data on TlCr3S5 by Materials Project

Abstract

TlCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.39 Å) and two longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. Tl1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.62 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.