DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca7Au3 by Materials Project

Abstract

Ca7Au3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.09 Å. In the second Ca site, Ca is bonded in a distorted water-like geometry to two Au atoms. There are one shorter (3.07 Å) and one longer (3.08 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.03–3.07 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.65 Å. In the fifth Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are two shorter (3.08 Å) and one longer (3.09 Å) Ca–Au bond lengths. In the sixth Ca site, Ca is bonded in a distorted trigonal planar geometry to three Au atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) Ca–Au bond lengths. In themore » seventh Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.62 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to seven Ca atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to eight Ca atoms. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30369
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; Ca7Au3; Au-Ca
OSTI Identifier:
1204784
DOI:
https://doi.org/10.17188/1204784

Citation Formats

The Materials Project. Materials Data on Ca7Au3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204784.
The Materials Project. Materials Data on Ca7Au3 by Materials Project. United States. doi:https://doi.org/10.17188/1204784
The Materials Project. 2020. "Materials Data on Ca7Au3 by Materials Project". United States. doi:https://doi.org/10.17188/1204784. https://www.osti.gov/servlets/purl/1204784. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204784,
title = {Materials Data on Ca7Au3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7Au3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.09 Å. In the second Ca site, Ca is bonded in a distorted water-like geometry to two Au atoms. There are one shorter (3.07 Å) and one longer (3.08 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.03–3.07 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.65 Å. In the fifth Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are two shorter (3.08 Å) and one longer (3.09 Å) Ca–Au bond lengths. In the sixth Ca site, Ca is bonded in a distorted trigonal planar geometry to three Au atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) Ca–Au bond lengths. In the seventh Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.62 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to seven Ca atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to eight Ca atoms. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca atoms.},
doi = {10.17188/1204784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}