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Title: Materials Data on Ga3Bi5Cl12 by Materials Project

Abstract

(Bi)3Ga3(BiCl6)2 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom.

Publication Date:
Other Number(s):
mp-569854
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; Ga3Bi5Cl12; Bi-Cl-Ga
OSTI Identifier:
1275298
DOI:
10.17188/1275298

Citation Formats

The Materials Project. Materials Data on Ga3Bi5Cl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275298.
The Materials Project. Materials Data on Ga3Bi5Cl12 by Materials Project. United States. doi:10.17188/1275298.
The Materials Project. 2020. "Materials Data on Ga3Bi5Cl12 by Materials Project". United States. doi:10.17188/1275298. https://www.osti.gov/servlets/purl/1275298. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275298,
title = {Materials Data on Ga3Bi5Cl12 by Materials Project},
author = {The Materials Project},
abstractNote = {(Bi)3Ga3(BiCl6)2 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom.},
doi = {10.17188/1275298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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