Materials Data on Tl3SnI5 by Materials Project

Abstract

Tl3SnI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–4.01 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–3.92 Å. In the third Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with five equivalent SnI5 square pyramids, edges with two equivalent TlI7 pentagonal bipyramids, and an edgeedge with one SnI5 square pyramid. There are a spread of Tl–I bond distances ranging from 3.54–3.79 Å. Sn2+ is bonded to five I1- atoms to form distorted SnI5 square pyramids that share corners with five equivalent TlI7 pentagonal bipyramids and an edgeedge with one TlI7 pentagonal bipyramid. There are a spread of Sn–I bond distances ranging from 3.07–3.33 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to four Tl1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ITl4Sn square pyramids. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn2+ atom. In the fifth I1- site, I1- is bonded to four Tl1+ and one Sn2+ atom to form a mixture of edge and corner-sharing ITl4Sn square pyramids.