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Title: Materials Data on Ba11Bi10 by Materials Project

Abstract

Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. There are a spread of Ba–Bi bond distances ranging from 3.56–4.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.81 Å) and four longer (4.04 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.59–3.88 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.41–4.23 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bimore » bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.« less

Publication Date:
Other Number(s):
mp-542293
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; Ba11Bi10; Ba-Bi
OSTI Identifier:
1266486
DOI:
https://doi.org/10.17188/1266486

Citation Formats

The Materials Project. Materials Data on Ba11Bi10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266486.
The Materials Project. Materials Data on Ba11Bi10 by Materials Project. United States. doi:https://doi.org/10.17188/1266486
The Materials Project. 2020. "Materials Data on Ba11Bi10 by Materials Project". United States. doi:https://doi.org/10.17188/1266486. https://www.osti.gov/servlets/purl/1266486. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266486,
title = {Materials Data on Ba11Bi10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. There are a spread of Ba–Bi bond distances ranging from 3.56–4.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.81 Å) and four longer (4.04 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.59–3.88 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.41–4.23 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.},
doi = {10.17188/1266486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}