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Title: Materials Data on Ca2In4Au3 by Materials Project

Abstract

Ca2Au3In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.37–3.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.99 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Au–In bond distances ranging from 2.79–2.98 Å. There are four inequivalent In sites. In the first In site, Inmore » is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ca and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Ca and four Au atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630875
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; Ca2In4Au3; Au-Ca-In
OSTI Identifier:
1279006
DOI:
10.17188/1279006

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2In4Au3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279006.
Persson, Kristin, & Project, Materials. Materials Data on Ca2In4Au3 by Materials Project. United States. doi:10.17188/1279006.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2In4Au3 by Materials Project". United States. doi:10.17188/1279006. https://www.osti.gov/servlets/purl/1279006. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1279006,
title = {Materials Data on Ca2In4Au3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2Au3In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.37–3.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.99 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Au–In bond distances ranging from 2.79–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ca and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Ca and four Au atoms.},
doi = {10.17188/1279006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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