Materials Data on C3N4 by Materials Project
C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All C–N bond lengths are 1.54 Å. In the second C4+ site, C4+ is bonded to six equivalent N3- atoms to form CN6 octahedra that share corners with six equivalent CN4 tetrahedra and edges with six equivalent CN6 octahedra. All C–N bond lengths are 1.66 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four C4+ 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:
- 1272394
- Report Number(s):
- mp-563
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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