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Title: Materials Data on Al3Bi5Br12 by Materials Project

Abstract

(Bi)5(AlBr4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlBr4 clusters and six Bi clusters. In each AlBr4 cluster, Al is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Al–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms. All Bi–Bi bond lengths are 3.09 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.

Authors:
Publication Date:
Other Number(s):
mp-645282
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; Al3Bi5Br12; Al-Bi-Br
OSTI Identifier:
1280520
DOI:
https://doi.org/10.17188/1280520

Citation Formats

The Materials Project. Materials Data on Al3Bi5Br12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280520.
The Materials Project. Materials Data on Al3Bi5Br12 by Materials Project. United States. doi:https://doi.org/10.17188/1280520
The Materials Project. 2020. "Materials Data on Al3Bi5Br12 by Materials Project". United States. doi:https://doi.org/10.17188/1280520. https://www.osti.gov/servlets/purl/1280520. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280520,
title = {Materials Data on Al3Bi5Br12 by Materials Project},
author = {The Materials Project},
abstractNote = {(Bi)5(AlBr4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlBr4 clusters and six Bi clusters. In each AlBr4 cluster, Al is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Al–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms. All Bi–Bi bond lengths are 3.09 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.},
doi = {10.17188/1280520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}