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Title: Materials Data on HfCo3 by Materials Project

Abstract

HfCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Co atoms to form HfCo12 cuboctahedra that share corners with six equivalent HfCo12 cuboctahedra, corners with twelve CoHf4Co8 cuboctahedra, edges with eighteen CoHf4Co8 cuboctahedra, faces with eight equivalent HfCo12 cuboctahedra, and faces with twelve CoHf4Co8 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.69 Å) Hf–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Co atoms to form distorted CoHf4Co8 cuboctahedra that share corners with four equivalent HfCo12 cuboctahedra, corners with fourteen CoHf4Co8 cuboctahedra, edges with six equivalent HfCo12 cuboctahedra, edges with twelve CoHf4Co8 cuboctahedra, faces with four equivalent HfCo12 cuboctahedra, and faces with sixteen CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.85 Å. In the second Co site, Co is bonded to four equivalent Hf and eight equivalent Co atoms to form distorted CoHf4Co8 cuboctahedra that share corners with four equivalent HfCo12 cuboctahedra, corners with fourteen CoHf4Co8 cuboctahedra, edges with six equivalent HfCo12 cuboctahedra, edges with twelve equivalent CoHf4Co8 cuboctahedra, faces with four equivalent HfCo12 cuboctahedra,more » and faces with sixteen CoHf4Co8 cuboctahedra. In the third Co site, Co is bonded to four equivalent Hf and eight equivalent Co atoms to form distorted CoHf4Co8 cuboctahedra that share corners with four equivalent HfCo12 cuboctahedra, corners with fourteen CoHf4Co8 cuboctahedra, edges with six equivalent HfCo12 cuboctahedra, edges with twelve equivalent CoHf4Co8 cuboctahedra, faces with four equivalent HfCo12 cuboctahedra, and faces with sixteen CoHf4Co8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1184721
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; HfCo3; Co-Hf
OSTI Identifier:
1681623
DOI:
https://doi.org/10.17188/1681623

Citation Formats

The Materials Project. Materials Data on HfCo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681623.
The Materials Project. Materials Data on HfCo3 by Materials Project. United States. doi:https://doi.org/10.17188/1681623
The Materials Project. 2020. "Materials Data on HfCo3 by Materials Project". United States. doi:https://doi.org/10.17188/1681623. https://www.osti.gov/servlets/purl/1681623. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1681623,
title = {Materials Data on HfCo3 by Materials Project},
author = {The Materials Project},
abstractNote = {HfCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Co atoms to form HfCo12 cuboctahedra that share corners with six equivalent HfCo12 cuboctahedra, corners with twelve CoHf4Co8 cuboctahedra, edges with eighteen CoHf4Co8 cuboctahedra, faces with eight equivalent HfCo12 cuboctahedra, and faces with twelve CoHf4Co8 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.69 Å) Hf–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Co atoms to form distorted CoHf4Co8 cuboctahedra that share corners with four equivalent HfCo12 cuboctahedra, corners with fourteen CoHf4Co8 cuboctahedra, edges with six equivalent HfCo12 cuboctahedra, edges with twelve CoHf4Co8 cuboctahedra, faces with four equivalent HfCo12 cuboctahedra, and faces with sixteen CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.85 Å. In the second Co site, Co is bonded to four equivalent Hf and eight equivalent Co atoms to form distorted CoHf4Co8 cuboctahedra that share corners with four equivalent HfCo12 cuboctahedra, corners with fourteen CoHf4Co8 cuboctahedra, edges with six equivalent HfCo12 cuboctahedra, edges with twelve equivalent CoHf4Co8 cuboctahedra, faces with four equivalent HfCo12 cuboctahedra, and faces with sixteen CoHf4Co8 cuboctahedra. In the third Co site, Co is bonded to four equivalent Hf and eight equivalent Co atoms to form distorted CoHf4Co8 cuboctahedra that share corners with four equivalent HfCo12 cuboctahedra, corners with fourteen CoHf4Co8 cuboctahedra, edges with six equivalent HfCo12 cuboctahedra, edges with twelve equivalent CoHf4Co8 cuboctahedra, faces with four equivalent HfCo12 cuboctahedra, and faces with sixteen CoHf4Co8 cuboctahedra.},
doi = {10.17188/1681623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}