Materials Data on ZrTl2S3 by Materials Project

Abstract

Tl2ZrS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent TlS6 octahedra, edges with three equivalent TlS6 octahedra, and edges with four equivalent ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Zr–S bond distances ranging from 2.48–2.72 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form distorted TlS6 octahedra that share corners with three equivalent ZrS6 octahedra, edges with three equivalent ZrS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Tl–S bond distances ranging from 3.01–3.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Zr4+ and three equivalent Tl1+ atoms.