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Title: Materials Data on Zr6BI12 by Materials Project

Abstract

Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

Publication Date:
Other Number(s):
mp-760421
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; Zr6BI12; B-I-Zr
OSTI Identifier:
1291636
DOI:
10.17188/1291636

Citation Formats

The Materials Project. Materials Data on Zr6BI12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291636.
The Materials Project. Materials Data on Zr6BI12 by Materials Project. United States. doi:10.17188/1291636.
The Materials Project. 2020. "Materials Data on Zr6BI12 by Materials Project". United States. doi:10.17188/1291636. https://www.osti.gov/servlets/purl/1291636. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1291636,
title = {Materials Data on Zr6BI12 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.},
doi = {10.17188/1291636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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