Materials Data on Tl4PbI6 by Materials Project

Abstract

Tl4PbI6 crystallizes in the orthorhombic Pbam 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 I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.89 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 3.47–4.00 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are two shorter (3.25 Å) and four longer (3.28 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Pb2+ atom.