Materials Data on Hf3Al3C5 by Materials Project
Hf3Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six C atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.28 Å) and three longer (2.47 Å) Hf–C bond lengths. In the second Hf site, Hf is bonded to six equivalent C atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Hf–C bond lengths are 2.35 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four C atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.03 Å) and three longer (2.05 Å) Al–C bond lengths. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent C atoms. All Al–C bond lengths are 1.92 Å. There are three inequivalent C sites. In the first C site, C is bonded to six Hf atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C site, C is bonded to three equivalent Hf and three equivalent Al atoms to form distorted CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third C site, C is bonded to five Al atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CHf3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
- 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:
- 1280128
- Report Number(s):
- mp-642493
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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