Materials Data on Tl2SnTe3 by Materials Project

Abstract

Tl2SnTe3 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 two Tl1+ and eight Te2- atoms. There are one shorter (3.62 Å) and one longer (3.70 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.46–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to one Tl1+ and seven Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.35–4.06 Å. Sn4+ is bonded to four Te2- atoms to form edge-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.79–2.87 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tl1+ and one Sn4+ atom.