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Title: Materials Data on Zr5Al3C by Materials Project

Abstract

Zr5Al3C 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 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Al bond lengths are 2.91 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Zr–Al bond distances ranging from 2.90–3.17 Å. Both Zr–C bond lengths are 2.34 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-972176
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr5Al3C; Al-C-Zr
OSTI Identifier:
1313742
DOI:
https://doi.org/10.17188/1313742

Citation Formats

The Materials Project. Materials Data on Zr5Al3C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313742.
The Materials Project. Materials Data on Zr5Al3C by Materials Project. United States. doi:https://doi.org/10.17188/1313742
The Materials Project. 2020. "Materials Data on Zr5Al3C by Materials Project". United States. doi:https://doi.org/10.17188/1313742. https://www.osti.gov/servlets/purl/1313742. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1313742,
title = {Materials Data on Zr5Al3C by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Al3C 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 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Al bond lengths are 2.91 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Zr–Al bond distances ranging from 2.90–3.17 Å. Both Zr–C bond lengths are 2.34 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.},
doi = {10.17188/1313742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}