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Title: Materials Data on Tl3Bi2I9 by Materials Project

Abstract

Tl3Bi2I9 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 3.57–4.14 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 3.53–4.16 Å. In the third 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 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shapedmore » geometry to two Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two Tl1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-569203
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; Tl3Bi2I9; Bi-I-Tl
OSTI Identifier:
1274982
DOI:
10.17188/1274982

Citation Formats

The Materials Project. Materials Data on Tl3Bi2I9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274982.
The Materials Project. Materials Data on Tl3Bi2I9 by Materials Project. United States. doi:10.17188/1274982.
The Materials Project. 2020. "Materials Data on Tl3Bi2I9 by Materials Project". United States. doi:10.17188/1274982. https://www.osti.gov/servlets/purl/1274982. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1274982,
title = {Materials Data on Tl3Bi2I9 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3Bi2I9 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 3.57–4.14 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 3.53–4.16 Å. In the third 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 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two Tl1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom.},
doi = {10.17188/1274982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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