Materials Data on Al8C3N4 by Materials Project
Al8C3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form a mixture of distorted corner and edge-sharing AlC3N tetrahedra. All Al–C bond lengths are 2.10 Å. The Al–N bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.98 Å) Al–N bond length. In the third Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 1.97 Å. All Al–N bond lengths are 1.98 Å. In the fourth Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.90 Å) and one longer (2.23 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra and corners with nine NAl4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with nine NAl4 tetrahedra and corners with three equivalent CAl5 trigonal bipyramids.
- 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:
- 1264991
- Report Number(s):
- mp-541187
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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