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Title: Materials Data on Hf14Cu51 by Materials Project

Abstract

Cu51Hf14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–2.94 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.78–2.88 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.67–2.97 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.72–3.02 Å. In the fifth Hf site, Hf is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.73–2.92 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longermore » (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.54 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.81 Å. In the fifth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.39–2.56 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the eighth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.59 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the tenth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.65 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. The Cu–Cu bond length is 2.52 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Hf and eight Cu atoms. The Cu–Cu bond length is 2.80 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Hf and six Cu atoms. Both Cu–Cu bond lengths are 2.41 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1224756
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; Hf14Cu51; Cu-Hf
OSTI Identifier:
1683688
DOI:
https://doi.org/10.17188/1683688

Citation Formats

The Materials Project. Materials Data on Hf14Cu51 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683688.
The Materials Project. Materials Data on Hf14Cu51 by Materials Project. United States. doi:https://doi.org/10.17188/1683688
The Materials Project. 2020. "Materials Data on Hf14Cu51 by Materials Project". United States. doi:https://doi.org/10.17188/1683688. https://www.osti.gov/servlets/purl/1683688. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683688,
title = {Materials Data on Hf14Cu51 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu51Hf14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–2.94 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.78–2.88 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.67–2.97 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.72–3.02 Å. In the fifth Hf site, Hf is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.73–2.92 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.54 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.81 Å. In the fifth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.39–2.56 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the eighth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.59 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the tenth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.65 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. The Cu–Cu bond length is 2.52 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Hf and eight Cu atoms. The Cu–Cu bond length is 2.80 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Hf and six Cu atoms. Both Cu–Cu bond lengths are 2.41 Å.},
doi = {10.17188/1683688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}