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Title: Materials Data on Ba2H4Pd by Materials Project

Abstract

Ba2PdH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven H atoms. There are a spread of Ba–H bond distances ranging from 2.92–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Ba–H bond distances ranging from 2.78–2.97 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Pd–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H is bonded in a 5-coordinate geometry to four Ba and one Pd atom.

Authors:
Publication Date:
Other Number(s):
mp-1193896
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; Ba2H4Pd; Ba-H-Pd
OSTI Identifier:
1741699
DOI:
https://doi.org/10.17188/1741699

Citation Formats

The Materials Project. Materials Data on Ba2H4Pd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741699.
The Materials Project. Materials Data on Ba2H4Pd by Materials Project. United States. doi:https://doi.org/10.17188/1741699
The Materials Project. 2020. "Materials Data on Ba2H4Pd by Materials Project". United States. doi:https://doi.org/10.17188/1741699. https://www.osti.gov/servlets/purl/1741699. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1741699,
title = {Materials Data on Ba2H4Pd by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PdH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven H atoms. There are a spread of Ba–H bond distances ranging from 2.92–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Ba–H bond distances ranging from 2.78–2.97 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Pd–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H is bonded in a 5-coordinate geometry to four Ba and one Pd atom.},
doi = {10.17188/1741699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}