Materials Data on Tl2SiSe3 by Materials Project

Abstract

Tl2SiSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first 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 3.12–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.01 Å. Si4+ is bonded to four Se2- atoms to form edge-sharing SiSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.