U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf4UC5 by Materials Project
Abstract
UHf4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All U–C bond lengths are 2.42 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent HfC6 octahedra, edges with three equivalent UC6 octahedra, and edges with nine HfC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.30 Å) and three longer (2.38 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing HfC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.32 Å) and three longer (2.35 Å) Hf–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atomsmore »
- Publication Date:
- Other Number(s):
- mp-1224468
- 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; C-Hf-U; Hf4UC5; crystal structure
- OSTI Identifier:
- 1681284
- DOI:
- https://doi.org/10.17188/1681284
Citation Formats
Materials Data on Hf4UC5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681284.
Materials Data on Hf4UC5 by Materials Project. United States. doi:https://doi.org/10.17188/1681284
2020.
"Materials Data on Hf4UC5 by Materials Project". United States. doi:https://doi.org/10.17188/1681284. https://www.osti.gov/servlets/purl/1681284. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1681284,
title = {Materials Data on Hf4UC5 by Materials Project},
abstractNote = {UHf4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All U–C bond lengths are 2.42 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent HfC6 octahedra, edges with three equivalent UC6 octahedra, and edges with nine HfC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.30 Å) and three longer (2.38 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing HfC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.32 Å) and three longer (2.35 Å) Hf–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second C4- site, C4- is bonded to six equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Hf4+ atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.},
doi = {10.17188/1681284},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}