Materials Data on Ti8Al4CN3 by Materials Project
Ti8Al4CN3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.86 Å. All Ti–C bond lengths are 2.09 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.85 Å. All Ti–N bond lengths are 2.09 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–N bond lengths are 2.08 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.85 Å. All Ti–N bond lengths are 2.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with three equivalent CTi6 octahedra, edges with three equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.02 Å. In the second Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.02 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra. In the second N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.
- 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:
- 1717676
- Report Number(s):
- mp-1217099
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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