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Title: Materials Data on Tl3BiI6 by Materials Project

Abstract

Tl3BiI6 crystallizes in the monoclinic P2_1/c 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 I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–4.24 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 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in amore » 6-coordinate geometry to five Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to four Tl1+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-571219
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; Tl3BiI6; Bi-I-Tl
OSTI Identifier:
1276147
DOI:
10.17188/1276147

Citation Formats

The Materials Project. Materials Data on Tl3BiI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276147.
The Materials Project. Materials Data on Tl3BiI6 by Materials Project. United States. doi:10.17188/1276147.
The Materials Project. 2020. "Materials Data on Tl3BiI6 by Materials Project". United States. doi:10.17188/1276147. https://www.osti.gov/servlets/purl/1276147. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276147,
title = {Materials Data on Tl3BiI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3BiI6 crystallizes in the monoclinic P2_1/c 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 I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–4.24 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 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to four Tl1+ and one Bi3+ atom.},
doi = {10.17188/1276147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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