DOI: 10.17188/1201675
title: Materials Data on Tl3PbBr5 by Materials Project

description: Tl3PbBr5 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 Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.76 Å. In the second Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share corners with four equivalent PbBr7 pentagonal bipyramids, an edgeedge with one PbBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, and a faceface with one PbBr7 pentagonal bipyramid. There are a spread of Tl–Br bond distances ranging from 3.35–3.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.34–3.86 Å. Pb2+ is bonded to seven Br1- atoms to form PbBr7 pentagonal bipyramids that share corners with four equivalent TlBr7 pentagonal bipyramids, an edgeedge with one TlBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, and a faceface with one TlBr7 pentagonal bipyramid. There are a spread of Pb–Br bond distances ranging from 2.96–3.38 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with five BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, edges with three BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with two BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–73°. In the third Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, edges with three BrTl5Pb pentagonal pyramids, faces with two equivalent BrTl4Pb2 octahedra, and faces with two BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–45°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl5Pb pentagonal pyramid, faces with two equivalent BrTl4Pb2 octahedra, and faces with three BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–44°. In the fifth Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with seven BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with three BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–46°.