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Title: Materials Data on CaAsAu by Materials Project

Abstract

CaAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing CaAs6Au6 cuboctahedra. All Ca–Au bond lengths are 3.27 Å. All Ca–As bond lengths are 3.27 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.57 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3927
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; CaAsAu; As-Au-Ca
OSTI Identifier:
1207638
DOI:
10.17188/1207638

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaAsAu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207638.
Persson, Kristin, & Project, Materials. Materials Data on CaAsAu by Materials Project. United States. doi:10.17188/1207638.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaAsAu by Materials Project". United States. doi:10.17188/1207638. https://www.osti.gov/servlets/purl/1207638. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207638,
title = {Materials Data on CaAsAu by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing CaAs6Au6 cuboctahedra. All Ca–Au bond lengths are 3.27 Å. All Ca–As bond lengths are 3.27 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.57 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.},
doi = {10.17188/1207638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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