Materials Data on SiPN3 by Materials Project
Abstract
SiPN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. There are six inequivalent N3- sites. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-36053
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; SiPN3; N-P-Si
- OSTI Identifier:
- 1207124
- DOI:
- https://doi.org/10.17188/1207124
Citation Formats
The Materials Project. Materials Data on SiPN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207124.
The Materials Project. Materials Data on SiPN3 by Materials Project. United States. doi:https://doi.org/10.17188/1207124
The Materials Project. 2020.
"Materials Data on SiPN3 by Materials Project". United States. doi:https://doi.org/10.17188/1207124. https://www.osti.gov/servlets/purl/1207124. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1207124,
title = {Materials Data on SiPN3 by Materials Project},
author = {The Materials Project},
abstractNote = {SiPN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.},
doi = {10.17188/1207124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}