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

Title: Materials Data on CaSnAu by Materials Project

Abstract

CaAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.42 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.42 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are a spread of Ca–Sn bond distances ranging from 3.41–3.47 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.46 Å. There are a spread of Ca–Sn bond distances ranging from 3.31–3.43 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.20–3.47 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.44 Å. In the fifth Ca site, Ca is bonded in amore » 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.43–3.53 Å. There are three shorter (3.29 Å) and three longer (3.30 Å) Ca–Sn bond lengths. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.04 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–2.98 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.06 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. The Au–Au bond length is 3.32 Å. There are one shorter (2.77 Å) and two longer (2.79 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms.« less

Publication Date:
Other Number(s):
mp-29561
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; CaSnAu; Au-Ca-Sn
OSTI Identifier:
1204017
DOI:
https://doi.org/10.17188/1204017

Citation Formats

The Materials Project. Materials Data on CaSnAu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204017.
The Materials Project. Materials Data on CaSnAu by Materials Project. United States. doi:https://doi.org/10.17188/1204017
The Materials Project. 2020. "Materials Data on CaSnAu by Materials Project". United States. doi:https://doi.org/10.17188/1204017. https://www.osti.gov/servlets/purl/1204017. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204017,
title = {Materials Data on CaSnAu by Materials Project},
author = {The Materials Project},
abstractNote = {CaAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.42 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.42 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are a spread of Ca–Sn bond distances ranging from 3.41–3.47 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.46 Å. There are a spread of Ca–Sn bond distances ranging from 3.31–3.43 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.20–3.47 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.44 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.43–3.53 Å. There are three shorter (3.29 Å) and three longer (3.30 Å) Ca–Sn bond lengths. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.04 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–2.98 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.06 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. The Au–Au bond length is 3.32 Å. There are one shorter (2.77 Å) and two longer (2.79 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms.},
doi = {10.17188/1204017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}