Materials Data on Tl2SnSe3 by Materials Project
Tl2SnSe3 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 10-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.87 Å. Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn4+ atom.