Materials Data on Tl3PbCl5 by Materials Project

Abstract

Tl3PbCl5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Cl1- atoms to form distorted face-sharing TlCl7 pentagonal bipyramids. There are a spread of Tl–Cl bond distances ranging from 3.04–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.72 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.75–3.45 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form ClTl4Pb2 octahedra that share corners with ten ClTl4Pb2 octahedra, corners with two equivalent ClTl5 trigonal bipyramids, an edgeedge with one ClTl5 trigonal bipyramid, faces with four ClTl4Pb2 octahedra, and a faceface with one ClTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–55°. In the second Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ClTl4Pb2 octahedra that share corners with seven ClTl4Pb2 octahedra, corners with three equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Tl1+ atoms to form distorted ClTl5 trigonal bipyramids that share corners with nine ClTl4Pb2 octahedra, edges with five ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and a faceface with one ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 33–89°. In the fifth Cl1- site, Cl1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ClTl5Pb octahedra that share corners with seven ClTl4Pb2 octahedra, corners with four equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 28–55°.