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Title: Materials Data on Zr5Al3 by Materials Project

Abstract

Zr5Al3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Al atoms. Both Zr–Zr bond lengths are 2.70 Å. All Zr–Al bond lengths are 2.90 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.92–3.14 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Zr atoms.

Publication Date:
Other Number(s):
mp-16724
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; Zr5Al3; Al-Zr
OSTI Identifier:
1192122
DOI:
https://doi.org/10.17188/1192122

Citation Formats

The Materials Project. Materials Data on Zr5Al3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192122.
The Materials Project. Materials Data on Zr5Al3 by Materials Project. United States. doi:https://doi.org/10.17188/1192122
The Materials Project. 2020. "Materials Data on Zr5Al3 by Materials Project". United States. doi:https://doi.org/10.17188/1192122. https://www.osti.gov/servlets/purl/1192122. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192122,
title = {Materials Data on Zr5Al3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Al3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Al atoms. Both Zr–Zr bond lengths are 2.70 Å. All Zr–Al bond lengths are 2.90 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.92–3.14 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Zr atoms.},
doi = {10.17188/1192122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}