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Title: Materials Data on Ba2(AlAg)5 by Materials Project

Abstract

Ba2(AgAl)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ba, nine Ag, and six Al atoms. Both Ba–Ba bond lengths are 4.11 Å. There are a spread of Ba–Ag bond distances ranging from 3.44–4.08 Å. There are two shorter (3.58 Å) and four longer (3.84 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two equivalent Ba, ten Ag, and nine Al atoms. There are a spread of Ba–Ag bond distances ranging from 3.55–4.13 Å. There are a spread of Ba–Al bond distances ranging from 3.54–3.90 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, three Ag, and four equivalent Al atoms. There are one shorter (2.93 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are two shorter (2.66 Å) and two longer (2.79 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, two equivalent Ag, and five Al atoms. There are amore » spread of Ag–Al bond distances ranging from 2.67–2.82 Å. In the third Ag site, Ag is bonded in a 11-coordinate geometry to three Ba, two equivalent Ag, and six Al atoms. There are four shorter (2.72 Å) and two longer (3.03 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to three Ba, five Ag, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Ba, four Ag, and four equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228156
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; Ba2(AlAg)5; Ag-Al-Ba
OSTI Identifier:
1718439
DOI:
https://doi.org/10.17188/1718439

Citation Formats

The Materials Project. Materials Data on Ba2(AlAg)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718439.
The Materials Project. Materials Data on Ba2(AlAg)5 by Materials Project. United States. doi:https://doi.org/10.17188/1718439
The Materials Project. 2020. "Materials Data on Ba2(AlAg)5 by Materials Project". United States. doi:https://doi.org/10.17188/1718439. https://www.osti.gov/servlets/purl/1718439. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718439,
title = {Materials Data on Ba2(AlAg)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2(AgAl)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ba, nine Ag, and six Al atoms. Both Ba–Ba bond lengths are 4.11 Å. There are a spread of Ba–Ag bond distances ranging from 3.44–4.08 Å. There are two shorter (3.58 Å) and four longer (3.84 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two equivalent Ba, ten Ag, and nine Al atoms. There are a spread of Ba–Ag bond distances ranging from 3.55–4.13 Å. There are a spread of Ba–Al bond distances ranging from 3.54–3.90 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, three Ag, and four equivalent Al atoms. There are one shorter (2.93 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are two shorter (2.66 Å) and two longer (2.79 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, two equivalent Ag, and five Al atoms. There are a spread of Ag–Al bond distances ranging from 2.67–2.82 Å. In the third Ag site, Ag is bonded in a 11-coordinate geometry to three Ba, two equivalent Ag, and six Al atoms. There are four shorter (2.72 Å) and two longer (3.03 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to three Ba, five Ag, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Ba, four Ag, and four equivalent Al atoms.},
doi = {10.17188/1718439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}