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Title: Materials Data on ZrAu4 by Materials Project

Abstract

Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-17813
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; ZrAu4; Au-Zr
OSTI Identifier:
1192709
DOI:
10.17188/1192709

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrAu4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192709.
Persson, Kristin, & Project, Materials. Materials Data on ZrAu4 by Materials Project. United States. doi:10.17188/1192709.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrAu4 by Materials Project". United States. doi:10.17188/1192709. https://www.osti.gov/servlets/purl/1192709. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192709,
title = {Materials Data on ZrAu4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1192709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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