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Title: Materials Data on Ba(InAu)2 by Materials Project

Abstract

Ba(AuIn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to seven Au and four In atoms. There are a spread of Ba–Au bond distances ranging from 3.32–3.67 Å. There are a spread of Ba–In bond distances ranging from 3.64–3.74 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ba, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.95 Å. There are a spread of Au–In bond distances ranging from 2.78–2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. There are a spread of Au–In bond distances ranging from 2.87–2.99 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two equivalent Ba and five Au atoms. In the second In site, In is bonded to two equivalent Ba and four Au atoms to form a mixture of distorted edge and corner-sharing InBa2Au4 tetrahedra.

Publication Date:
Other Number(s):
mp-574176
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; Ba(InAu)2; Au-Ba-In
OSTI Identifier:
1276554
DOI:
10.17188/1276554

Citation Formats

The Materials Project. Materials Data on Ba(InAu)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276554.
The Materials Project. Materials Data on Ba(InAu)2 by Materials Project. United States. doi:10.17188/1276554.
The Materials Project. 2020. "Materials Data on Ba(InAu)2 by Materials Project". United States. doi:10.17188/1276554. https://www.osti.gov/servlets/purl/1276554. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1276554,
title = {Materials Data on Ba(InAu)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(AuIn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to seven Au and four In atoms. There are a spread of Ba–Au bond distances ranging from 3.32–3.67 Å. There are a spread of Ba–In bond distances ranging from 3.64–3.74 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ba, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.95 Å. There are a spread of Au–In bond distances ranging from 2.78–2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. There are a spread of Au–In bond distances ranging from 2.87–2.99 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two equivalent Ba and five Au atoms. In the second In site, In is bonded to two equivalent Ba and four Au atoms to form a mixture of distorted edge and corner-sharing InBa2Au4 tetrahedra.},
doi = {10.17188/1276554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

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