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Title: Materials Data on Ba5Bi3 by Materials Project

Abstract

Ba5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ba–Bi bond lengths are 3.76 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.25 Å. Bi is bonded in a 9-coordinate geometry to nine Ba atoms.

Publication Date:
Other Number(s):
mp-29621
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; Ba5Bi3; Ba-Bi
OSTI Identifier:
1204066
DOI:
https://doi.org/10.17188/1204066

Citation Formats

The Materials Project. Materials Data on Ba5Bi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204066.
The Materials Project. Materials Data on Ba5Bi3 by Materials Project. United States. doi:https://doi.org/10.17188/1204066
The Materials Project. 2020. "Materials Data on Ba5Bi3 by Materials Project". United States. doi:https://doi.org/10.17188/1204066. https://www.osti.gov/servlets/purl/1204066. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1204066,
title = {Materials Data on Ba5Bi3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ba–Bi bond lengths are 3.76 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.25 Å. Bi is bonded in a 9-coordinate geometry to nine Ba atoms.},
doi = {10.17188/1204066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}