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Title: Materials Data on Si2N2O by Materials Project

Abstract

Si2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Si–N bond length. Both Si–O bond lengths are 1.82 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.77 Å) and two longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. Both Si–O bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the second N3- site, N3- is bonded tomore » four Si4+ atoms to form a mixture of distorted corner and edge-sharing NSi4 trigonal pyramids. O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4644
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; Si2N2O; N-O-Si
OSTI Identifier:
1208308
DOI:
10.17188/1208308

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Si2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208308.
Persson, Kristin, & Project, Materials. Materials Data on Si2N2O by Materials Project. United States. doi:10.17188/1208308.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Si2N2O by Materials Project". United States. doi:10.17188/1208308. https://www.osti.gov/servlets/purl/1208308. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208308,
title = {Materials Data on Si2N2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Si2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Si–N bond length. Both Si–O bond lengths are 1.82 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.77 Å) and two longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. Both Si–O bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the second N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted corner and edge-sharing NSi4 trigonal pyramids. O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.},
doi = {10.17188/1208308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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