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Title: Materials Data on ZrAsPd by Materials Project

Abstract

ZrPdAs crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to five Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Zr–As bond distances ranging from 2.80–2.94 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five As atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Zr–Pd bond lengths. There are one shorter (2.76 Å) and four longer (2.85 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to seven Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.09–3.15 Å. There are a spread of Zr–As bond distances ranging from 2.77–2.87 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two Pd, and four As atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distancesmore » ranging from 2.52–2.64 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–As bond distances ranging from 2.55–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. There are two shorter (2.55 Å) and two longer (2.64 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Zr and three Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to five Zr and four Pd atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1281626
Report Number(s):
mp-669436
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; ZrAsPd; As-Pd-Zr

Citation Formats

The Materials Project. Materials Data on ZrAsPd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281626.
The Materials Project. Materials Data on ZrAsPd by Materials Project. United States. https://doi.org/10.17188/1281626
The Materials Project. 2020. "Materials Data on ZrAsPd by Materials Project". United States. https://doi.org/10.17188/1281626. https://www.osti.gov/servlets/purl/1281626.
@article{osti_1281626,
title = {Materials Data on ZrAsPd by Materials Project},
author = {The Materials Project},
abstractNote = {ZrPdAs crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to five Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Zr–As bond distances ranging from 2.80–2.94 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five As atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Zr–Pd bond lengths. There are one shorter (2.76 Å) and four longer (2.85 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to seven Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.09–3.15 Å. There are a spread of Zr–As bond distances ranging from 2.77–2.87 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two Pd, and four As atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.64 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–As bond distances ranging from 2.55–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. There are two shorter (2.55 Å) and two longer (2.64 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Zr and three Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to five Zr and four Pd atoms.},
doi = {10.17188/1281626},
url = {https://www.osti.gov/biblio/1281626}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}