U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1184721
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Co-Hf; HfCo3; crystal structure
- OSTI Identifier:
- 1681623
- DOI:
- https://doi.org/10.17188/1681623
Citation Formats
Materials Data on HfCo3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681623.
Materials Data on HfCo3 by Materials Project. United States. doi:https://doi.org/10.17188/1681623
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},
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}
}