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Title: Materials Data on Zr2H3Pd by Materials Project

Abstract

Zr2PdH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to four equivalent Pd and five H atoms. All Zr–Pd bond lengths are 3.00 Å. There are one shorter (1.97 Å) and four longer (2.12 Å) Zr–H bond lengths. Pd is bonded to eight equivalent Zr and four equivalent H atoms to form PdZr8H4 cuboctahedra that share corners with sixteen equivalent HZr4 tetrahedra, edges with eight equivalent HZr4 tetrahedra, and faces with eight equivalent PdZr8H4 cuboctahedra. All Pd–H bond lengths are 2.27 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent Zr and four equivalent Pd atoms. In the second H site, H is bonded to four equivalent Zr atoms to form HZr4 tetrahedra that share corners with eight equivalent PdZr8H4 cuboctahedra, corners with four equivalent HZr4 tetrahedra, edges with four equivalent PdZr8H4 cuboctahedra, and edges with four equivalent HZr4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1071588
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; Zr2H3Pd; H-Pd-Zr
OSTI Identifier:
1737940
DOI:
https://doi.org/10.17188/1737940

Citation Formats

The Materials Project. Materials Data on Zr2H3Pd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737940.
The Materials Project. Materials Data on Zr2H3Pd by Materials Project. United States. doi:https://doi.org/10.17188/1737940
The Materials Project. 2020. "Materials Data on Zr2H3Pd by Materials Project". United States. doi:https://doi.org/10.17188/1737940. https://www.osti.gov/servlets/purl/1737940. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1737940,
title = {Materials Data on Zr2H3Pd by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2PdH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to four equivalent Pd and five H atoms. All Zr–Pd bond lengths are 3.00 Å. There are one shorter (1.97 Å) and four longer (2.12 Å) Zr–H bond lengths. Pd is bonded to eight equivalent Zr and four equivalent H atoms to form PdZr8H4 cuboctahedra that share corners with sixteen equivalent HZr4 tetrahedra, edges with eight equivalent HZr4 tetrahedra, and faces with eight equivalent PdZr8H4 cuboctahedra. All Pd–H bond lengths are 2.27 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent Zr and four equivalent Pd atoms. In the second H site, H is bonded to four equivalent Zr atoms to form HZr4 tetrahedra that share corners with eight equivalent PdZr8H4 cuboctahedra, corners with four equivalent HZr4 tetrahedra, edges with four equivalent PdZr8H4 cuboctahedra, and edges with four equivalent HZr4 tetrahedra.},
doi = {10.17188/1737940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}