Title: Materials Data on CaAu3 by Materials Project

Abstract

CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au atoms.

Publication Date:
Other Number(s):
mp-1183462
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Au-Ca; CaAu3; crystal structure
OSTI Identifier:
1678047
DOI:
https://doi.org/10.17188/1678047

Citation Formats

Materials Data on CaAu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678047.
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Materials Data on CaAu3 by Materials Project. United States. doi:https://doi.org/10.17188/1678047
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2020. "Materials Data on CaAu3 by Materials Project". United States. doi:https://doi.org/10.17188/1678047. https://www.osti.gov/servlets/purl/1678047. Pub date:Sat May 02 20:00:00 EDT 2020
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@article{osti_1678047,
title = {Materials Data on CaAu3 by Materials Project},
abstractNote = {CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au atoms.},
doi = {10.17188/1678047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1678047
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