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Title: Materials Data on HfCu3 by Materials Project

Abstract

HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Hf and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Cu atoms.

Authors:
Publication Date:
Other Number(s):
mp-865176
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; HfCu3; Cu-Hf
OSTI Identifier:
1310474
DOI:
https://doi.org/10.17188/1310474

Citation Formats

The Materials Project. Materials Data on HfCu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1310474.
The Materials Project. Materials Data on HfCu3 by Materials Project. United States. doi:https://doi.org/10.17188/1310474
The Materials Project. 2020. "Materials Data on HfCu3 by Materials Project". United States. doi:https://doi.org/10.17188/1310474. https://www.osti.gov/servlets/purl/1310474. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1310474,
title = {Materials Data on HfCu3 by Materials Project},
author = {The Materials Project},
abstractNote = {HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Hf and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Cu atoms.},
doi = {10.17188/1310474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}