Materials Data on Si3N4 by Materials Project
Si3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.75 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ and two equivalent N3- atoms. There are one shorter (2.57 Å) and one longer (3.15 Å) N–N bond lengths. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ and one N3- atom. The N–N bond length is 2.83 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to nine N3- 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:
- 1277366
- Report Number(s):
- mp-603694
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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