DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZrAlPd by Materials Project

Abstract

PdZrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Pd, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Pd bond distances ranging from 2.97–3.18 Å. There are five shorter (3.13 Å) and two longer (3.17 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Pd, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.12 Å. There are a spread of Zr–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr and six Al atoms to form distorted PdZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with fourteen PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with four equivalent PdZr6Al2Pd4 cuboctahedra, and faces with six equivalent AlZr6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.60–2.73more » Å. In the second Pd site, Pd is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with eight PdZr6Al6 cuboctahedra, edges with two equivalent PdZr6Al2Pd4 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with ten PdZr6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.64–2.74 Å. Both Pd–Al bond lengths are 2.59 Å. In the third Pd site, Pd is bonded to six Zr, four equivalent Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with six PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with eight equivalent PdZr6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with eight PdZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Pd4 cuboctahedra, faces with two equivalent AlZr6Al2Pd4 cuboctahedra, and faces with twelve PdZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Al–Al bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1215302
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; ZrAlPd; Al-Pd-Zr
OSTI Identifier:
1681680
DOI:
https://doi.org/10.17188/1681680

Citation Formats

The Materials Project. Materials Data on ZrAlPd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681680.
The Materials Project. Materials Data on ZrAlPd by Materials Project. United States. doi:https://doi.org/10.17188/1681680
The Materials Project. 2020. "Materials Data on ZrAlPd by Materials Project". United States. doi:https://doi.org/10.17188/1681680. https://www.osti.gov/servlets/purl/1681680. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681680,
title = {Materials Data on ZrAlPd by Materials Project},
author = {The Materials Project},
abstractNote = {PdZrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Pd, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Pd bond distances ranging from 2.97–3.18 Å. There are five shorter (3.13 Å) and two longer (3.17 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Pd, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.12 Å. There are a spread of Zr–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr and six Al atoms to form distorted PdZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with fourteen PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with four equivalent PdZr6Al2Pd4 cuboctahedra, and faces with six equivalent AlZr6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.60–2.73 Å. In the second Pd site, Pd is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with eight PdZr6Al6 cuboctahedra, edges with two equivalent PdZr6Al2Pd4 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with ten PdZr6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.64–2.74 Å. Both Pd–Al bond lengths are 2.59 Å. In the third Pd site, Pd is bonded to six Zr, four equivalent Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with six PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with eight equivalent PdZr6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with eight PdZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Pd4 cuboctahedra, faces with two equivalent AlZr6Al2Pd4 cuboctahedra, and faces with twelve PdZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Al–Al bond lengths.},
doi = {10.17188/1681680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}