Materials Data on Tl3AsSe4 by Materials Project

Abstract

Tl3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.64 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.78 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing SeTl5As octahedra. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom.