Materials Data on Hf4UC5 by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1681284
- Report Number(s):
- mp-1224468
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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