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Title: Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project

Abstract

RuBi7Br2(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and two RuBi7Br2 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each RuBi7Br2 cluster, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.82–2.97 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.15–3.22 Å. In the second Bi site, Bi is bonded in amore » 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Bi–Br bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru, three Bi, and one Br atom. The Bi–Bi bond length is 3.07 Å. The Bi–Br bond length is 3.40 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. The Bi–Bi bond length is 3.09 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to three Bi atoms.« less

Publication Date:
Other Number(s):
mp-1197319
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; Al2Bi7Ru(BrCl4)2; Al-Bi-Br-Cl-Ru
OSTI Identifier:
1749240
DOI:
https://doi.org/10.17188/1749240

Citation Formats

The Materials Project. Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749240.
The Materials Project. Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749240
The Materials Project. 2020. "Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749240. https://www.osti.gov/servlets/purl/1749240. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749240,
title = {Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RuBi7Br2(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and two RuBi7Br2 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each RuBi7Br2 cluster, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.82–2.97 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.15–3.22 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Bi–Br bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru, three Bi, and one Br atom. The Bi–Bi bond length is 3.07 Å. The Bi–Br bond length is 3.40 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. The Bi–Bi bond length is 3.09 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to three Bi atoms.},
doi = {10.17188/1749240},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}