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Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36053
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SiPN3; N-P-Si
OSTI Identifier:
1207124
DOI:
10.17188/1207124

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SiPN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207124.
Persson, Kristin, & Project, Materials. Materials Data on SiPN3 by Materials Project. United States. doi:10.17188/1207124.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SiPN3 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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