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Title: Materials Data on Zr5Al3N by Materials Project

Abstract

Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.

Publication Date:
Other Number(s):
mp-1207406
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; Zr5Al3N; Al-N-Zr
OSTI Identifier:
1662246
DOI:
https://doi.org/10.17188/1662246

Citation Formats

The Materials Project. Materials Data on Zr5Al3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662246.
The Materials Project. Materials Data on Zr5Al3N by Materials Project. United States. doi:https://doi.org/10.17188/1662246
The Materials Project. 2020. "Materials Data on Zr5Al3N by Materials Project". United States. doi:https://doi.org/10.17188/1662246. https://www.osti.gov/servlets/purl/1662246. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1662246,
title = {Materials Data on Zr5Al3N by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.},
doi = {10.17188/1662246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}