Materials Data on Tl3In5Se8 by Materials Project

Abstract

Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.