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Title: Materials Data on Tl6PbI10 by Materials Project

Abstract

Tl6PbI10 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.43–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.56–4.08 Å. Pb4+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Pb–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.31 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.33 Å. In the fifth I1- site,more » I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.93 Å. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1282463
Report Number(s):
mp-674339
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Tl6PbI10; I-Pb-Tl

Citation Formats

The Materials Project. Materials Data on Tl6PbI10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282463.
The Materials Project. Materials Data on Tl6PbI10 by Materials Project. United States. https://doi.org/10.17188/1282463
The Materials Project. 2020. "Materials Data on Tl6PbI10 by Materials Project". United States. https://doi.org/10.17188/1282463. https://www.osti.gov/servlets/purl/1282463.
@article{osti_1282463,
title = {Materials Data on Tl6PbI10 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl6PbI10 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.43–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.56–4.08 Å. Pb4+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Pb–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.31 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.33 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.93 Å. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms.},
doi = {10.17188/1282463},
url = {https://www.osti.gov/biblio/1282463}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}