Materials Data on Tl3PbI5 by Materials Project

Abstract

Tl3PbI5 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 3.46–3.86 Å. In the second Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with four equivalent PbI7 pentagonal bipyramids, an edgeedge with one PbI7 pentagonal bipyramid, edges with two equivalent TlI7 pentagonal bipyramids, and a faceface with one PbI7 pentagonal bipyramid. There are a spread of Tl–I bond distances ranging from 3.54–3.79 Å. In the third 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 3.53–4.16 Å. Pb2+ is bonded to seven I1- atoms to form PbI7 pentagonal bipyramids that share corners with four equivalent TlI7 pentagonal bipyramids, an edgeedge with one TlI7 pentagonal bipyramid, edges with two equivalent PbI7 pentagonal bipyramids, and a faceface with one TlI7 pentagonal bipyramid. There are a spread of Pb–I bond distances ranging from 3.18–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second I1- site, I1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ITl5Pb pentagonal pyramids that share corners with three equivalent ITl4Pb2 octahedra, corners with four equivalent ITl5Pb pentagonal pyramids, an edgeedge with one ITl4Pb2 octahedra, and a faceface with one ITl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ITl4Pb2 octahedra that share corners with four equivalent ITl4Pb2 octahedra, corners with three equivalent ITl5Pb pentagonal pyramids, an edgeedge with one ITl5Pb pentagonal pyramid, and a faceface with one ITl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–46°. In the fifth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom.