Materials Data on Ba5(SiN3)2 by Materials Project
Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–2.76 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.32 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.85 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.84 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom.
- 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:
- 1203133
- Report Number(s):
- mp-29060
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on BaAlSi5N7O2 by Materials Project
Materials Data on Ba3Si3N5ClO by Materials Project