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Title: Materials Data on Ca5Au2 by Materials Project

Abstract

Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.

Authors:
Publication Date:
Other Number(s):
mp-30367
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca5Au2; Au-Ca
OSTI Identifier:
1204782
DOI:
https://doi.org/10.17188/1204782

Citation Formats

The Materials Project. Materials Data on Ca5Au2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204782.
The Materials Project. Materials Data on Ca5Au2 by Materials Project. United States. doi:https://doi.org/10.17188/1204782
The Materials Project. 2020. "Materials Data on Ca5Au2 by Materials Project". United States. doi:https://doi.org/10.17188/1204782. https://www.osti.gov/servlets/purl/1204782. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204782,
title = {Materials Data on Ca5Au2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.},
doi = {10.17188/1204782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}