Materials Data on Tl3PbBr5 by Materials Project

Abstract

Tl3PbBr5 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 Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share a cornercorner with one PbBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, a faceface with one PbBr7 pentagonal bipyramid, and faces with two equivalent TlBr7 pentagonal bipyramids. There are a spread of Tl–Br bond distances ranging from 3.17–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.87 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.30–4.08 Å. Pb2+ is bonded to seven Br1- atoms to form distorted PbBr7 pentagonal bipyramids that share a cornercorner with one TlBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, a faceface with one TlBr7 pentagonal bipyramid, and faces with two equivalent PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 2.91–3.49 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with three equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5 trigonal bipyramids, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and faces with two equivalent BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form BrTl4Pb2 octahedra that share corners with four equivalent BrTl4Pb2 octahedra, corners with three equivalent BrTl5Pb pentagonal pyramids, corners with two equivalent BrTl5 trigonal bipyramids, an edgeedge with one BrTl5 trigonal bipyramid, faces with two equivalent BrTl5Pb pentagonal pyramids, and a faceface with one BrTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–43°. In the fifth Br1- site, Br1- is bonded to five Tl1+ atoms to form distorted BrTl5 trigonal bipyramids that share corners with two equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and a faceface with one BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 38–43°.