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

Abstract

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.43 Å) and four longer (3.50 Å) Ba–As bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.67 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.57 Å) and one longer (2.65 Å) Pd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, five Pd2+, and one As3- atom. The As–As bond length is 2.81 Å.

Publication Date:
Other Number(s):
mp-571350
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(AsPd)2; As-Ba-Pd
OSTI Identifier:
1276214
DOI:
10.17188/1276214

Citation Formats

The Materials Project. Materials Data on Ba(AsPd)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276214.
The Materials Project. Materials Data on Ba(AsPd)2 by Materials Project. United States. doi:10.17188/1276214.
The Materials Project. 2020. "Materials Data on Ba(AsPd)2 by Materials Project". United States. doi:10.17188/1276214. https://www.osti.gov/servlets/purl/1276214. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1276214,
title = {Materials Data on Ba(AsPd)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.43 Å) and four longer (3.50 Å) Ba–As bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.67 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.57 Å) and one longer (2.65 Å) Pd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, five Pd2+, and one As3- atom. The As–As bond length is 2.81 Å.},
doi = {10.17188/1276214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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