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Title: Materials Data on AlTlBr4 by Materials Project

Abstract

TlAlBr4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six Br1- atoms. There are two shorter (3.40 Å) and four longer (3.54 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.50–3.75 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.32–2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom.

Publication Date:
Other Number(s):
mp-567878
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; AlTlBr4; Al-Br-Tl
OSTI Identifier:
1274093
DOI:
10.17188/1274093

Citation Formats

The Materials Project. Materials Data on AlTlBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274093.
The Materials Project. Materials Data on AlTlBr4 by Materials Project. United States. doi:10.17188/1274093.
The Materials Project. 2020. "Materials Data on AlTlBr4 by Materials Project". United States. doi:10.17188/1274093. https://www.osti.gov/servlets/purl/1274093. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1274093,
title = {Materials Data on AlTlBr4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAlBr4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six Br1- atoms. There are two shorter (3.40 Å) and four longer (3.54 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.50–3.75 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.32–2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom.},
doi = {10.17188/1274093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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