Materials Data on U2Al3C4 by Materials Project
U2Al3C4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine UC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.45 Å) and three longer (2.56 Å) U–C bond lengths. In the second U+3.50+ site, U+3.50+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine UC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.44 Å) and three longer (2.59 Å) U–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.09 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.96 Å. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to six U+3.50+ atoms to form edge-sharing CU6 octahedra. In the third C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent U+3.50+ and three equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent U+3.50+ and three equivalent Al3+ atoms.
- 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:
- 1272687
- Report Number(s):
- mp-8894
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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