Materials Data on TaTlS3 by Materials Project

Abstract

TlTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.26–2.76 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Tl1+ atoms.