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Title: Materials Data on Ca5Au3 by Materials Project

Abstract

Ca5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.

Authors:
Publication Date:
Other Number(s):
mp-30368
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; Ca5Au3; Au-Ca
OSTI Identifier:
1204783
DOI:
https://doi.org/10.17188/1204783

Citation Formats

The Materials Project. Materials Data on Ca5Au3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204783.
The Materials Project. Materials Data on Ca5Au3 by Materials Project. United States. doi:https://doi.org/10.17188/1204783
The Materials Project. 2020. "Materials Data on Ca5Au3 by Materials Project". United States. doi:https://doi.org/10.17188/1204783. https://www.osti.gov/servlets/purl/1204783. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204783,
title = {Materials Data on Ca5Au3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.},
doi = {10.17188/1204783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}