Materials Data on Ta4AlC3 by Materials Project
Ta4AlC3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.87 Å. All Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of distorted corner and edge-sharing TaC6 pentagonal pyramids. There are three shorter (2.24 Å) and three longer (2.26 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1207457
- Report Number(s):
- mp-3803
- Country of Publication:
- United States
- Language:
- English
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