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Title: Materials Data on TlPbCl3 by Materials Project

Abstract

TlPbCl3 crystallizes in the orthorhombic Fmm2 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 Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.95–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.00–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.52 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 3.06–3.13 Å. In the third Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.73–3.22 Å. In the fourth Pb2+more » site, Pb2+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.39 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.83–3.11 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Tl1+ and three Pb2+ atoms to form distorted ClTl3Pb3 octahedra that share corners with two equivalent ClTl3Pb3 octahedra, a cornercorner with one ClTl2Pb2 tetrahedra, an edgeedge with one ClTl3Pb3 octahedra, an edgeedge with one ClTl2Pb2 tetrahedra, and a faceface with one ClTl3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and two Pb2+ atoms to form distorted ClTl2Pb2 tetrahedra that share corners with two equivalent ClTl3Pb3 octahedra, edges with two equivalent ClTl3Pb3 octahedra, and an edgeedge with one ClTl2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-676598
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlPbCl3; Cl-Pb-Tl
OSTI Identifier:
1283110
DOI:
https://doi.org/10.17188/1283110

Citation Formats

The Materials Project. Materials Data on TlPbCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283110.
The Materials Project. Materials Data on TlPbCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1283110
The Materials Project. 2020. "Materials Data on TlPbCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1283110. https://www.osti.gov/servlets/purl/1283110. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283110,
title = {Materials Data on TlPbCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPbCl3 crystallizes in the orthorhombic Fmm2 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 Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.95–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.00–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.52 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 3.06–3.13 Å. In the third Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.73–3.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.39 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.83–3.11 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Tl1+ and three Pb2+ atoms to form distorted ClTl3Pb3 octahedra that share corners with two equivalent ClTl3Pb3 octahedra, a cornercorner with one ClTl2Pb2 tetrahedra, an edgeedge with one ClTl3Pb3 octahedra, an edgeedge with one ClTl2Pb2 tetrahedra, and a faceface with one ClTl3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and two Pb2+ atoms to form distorted ClTl2Pb2 tetrahedra that share corners with two equivalent ClTl3Pb3 octahedra, edges with two equivalent ClTl3Pb3 octahedra, and an edgeedge with one ClTl2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Pb2+ atoms.},
doi = {10.17188/1283110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}