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Title: Materials Data on BaBi5 by Materials Project

Abstract

BaBi5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba is bonded to twelve Bi atoms to form a mixture of face and corner-sharing BaBi12 cuboctahedra. There are a spread of Ba–Bi bond distances ranging from 3.54–3.75 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.08–3.52 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ba and three Bi atoms. The Bi–Bi bond length is 3.44 Å. In the third Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Ba and two equivalent Bi atoms.

Publication Date:
Other Number(s):
mp-1228008
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; BaBi5; Ba-Bi
OSTI Identifier:
1651428
DOI:
https://doi.org/10.17188/1651428

Citation Formats

The Materials Project. Materials Data on BaBi5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651428.
The Materials Project. Materials Data on BaBi5 by Materials Project. United States. doi:https://doi.org/10.17188/1651428
The Materials Project. 2019. "Materials Data on BaBi5 by Materials Project". United States. doi:https://doi.org/10.17188/1651428. https://www.osti.gov/servlets/purl/1651428. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1651428,
title = {Materials Data on BaBi5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBi5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba is bonded to twelve Bi atoms to form a mixture of face and corner-sharing BaBi12 cuboctahedra. There are a spread of Ba–Bi bond distances ranging from 3.54–3.75 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.08–3.52 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ba and three Bi atoms. The Bi–Bi bond length is 3.44 Å. In the third Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Ba and two equivalent Bi atoms.},
doi = {10.17188/1651428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}