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Title: Materials Data on Ca3Au4 by Materials Project

Abstract

Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.

Publication Date:
Other Number(s):
mp-12699
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; Ca3Au4; Au-Ca
OSTI Identifier:
1189128
DOI:
https://doi.org/10.17188/1189128

Citation Formats

The Materials Project. Materials Data on Ca3Au4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189128.
The Materials Project. Materials Data on Ca3Au4 by Materials Project. United States. doi:https://doi.org/10.17188/1189128
The Materials Project. 2020. "Materials Data on Ca3Au4 by Materials Project". United States. doi:https://doi.org/10.17188/1189128. https://www.osti.gov/servlets/purl/1189128. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189128,
title = {Materials Data on Ca3Au4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.},
doi = {10.17188/1189128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}