Materials Data on Si3N4 by Materials Project
Si3N4 crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of one Si3N4 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.89 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ 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:
- 1277074
- Report Number(s):
- mp-583712
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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