Materials Data on Tl2TeS3 by Materials Project

Abstract

Tl2TeS3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Tl–S bond distances ranging from 3.10–3.38 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Tl1+ and one Te4+ atom to form distorted edge-sharing STl4Te square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Te4+ atom.