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Title: Materials Data on Tl4PbI6 by Materials Project

Abstract

Tl4PbI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.89 Å. In the second 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 3.47–4.00 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are two shorter (3.25 Å) and four longer (3.28 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Pb2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-29212
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl4PbI6; I-Pb-Tl
OSTI Identifier:
1203586
DOI:
https://doi.org/10.17188/1203586

Citation Formats

The Materials Project. Materials Data on Tl4PbI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203586.
The Materials Project. Materials Data on Tl4PbI6 by Materials Project. United States. doi:https://doi.org/10.17188/1203586
The Materials Project. 2020. "Materials Data on Tl4PbI6 by Materials Project". United States. doi:https://doi.org/10.17188/1203586. https://www.osti.gov/servlets/purl/1203586. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1203586,
title = {Materials Data on Tl4PbI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl4PbI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.89 Å. In the second 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 3.47–4.00 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are two shorter (3.25 Å) and four longer (3.28 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Pb2+ atom.},
doi = {10.17188/1203586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}