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Title: Materials Data on ZrPd4 by Materials Project

Abstract

ZrPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Pd atoms to form distorted ZrPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent ZrPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Zr and three equivalent Pd atoms to form a mixture of distorted corner and edge-sharing PdZr3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent ZrPd6 cuboctahedra, corners with fifteen PdZr3Pd3 cuboctahedra, edges with three equivalent ZrPd6 cuboctahedra, edges with twenty-one PdZr3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths.

Publication Date:
Other Number(s):
mp-1215229
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; ZrPd4; Pd-Zr
OSTI Identifier:
1727202
DOI:
https://doi.org/10.17188/1727202

Citation Formats

The Materials Project. Materials Data on ZrPd4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727202.
The Materials Project. Materials Data on ZrPd4 by Materials Project. United States. doi:https://doi.org/10.17188/1727202
The Materials Project. 2019. "Materials Data on ZrPd4 by Materials Project". United States. doi:https://doi.org/10.17188/1727202. https://www.osti.gov/servlets/purl/1727202. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727202,
title = {Materials Data on ZrPd4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Pd atoms to form distorted ZrPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent ZrPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Zr and three equivalent Pd atoms to form a mixture of distorted corner and edge-sharing PdZr3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent ZrPd6 cuboctahedra, corners with fifteen PdZr3Pd3 cuboctahedra, edges with three equivalent ZrPd6 cuboctahedra, edges with twenty-one PdZr3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths.},
doi = {10.17188/1727202},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}