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Title: Materials Data on HfFe2 by Materials Project

Abstract

HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Hf–Fe bond distances ranging from 2.87–2.90 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. All Hf–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

Publication Date:
Other Number(s):
mp-1191401
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; HfFe2; Fe-Hf
OSTI Identifier:
1716293
DOI:
https://doi.org/10.17188/1716293

Citation Formats

The Materials Project. Materials Data on HfFe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716293.
The Materials Project. Materials Data on HfFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1716293
The Materials Project. 2020. "Materials Data on HfFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1716293. https://www.osti.gov/servlets/purl/1716293. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1716293,
title = {Materials Data on HfFe2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Hf–Fe bond distances ranging from 2.87–2.90 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. All Hf–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.},
doi = {10.17188/1716293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}