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Title: Materials Data on SiC4(NO)4 by Materials Project

Abstract

Si(NCO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraisocyanatosilane molecules. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry tomore » one Si4+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198772
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; SiC4(NO)4; C-N-O-Si
OSTI Identifier:
1685300
DOI:
https://doi.org/10.17188/1685300

Citation Formats

The Materials Project. Materials Data on SiC4(NO)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685300.
The Materials Project. Materials Data on SiC4(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685300
The Materials Project. 2019. "Materials Data on SiC4(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685300. https://www.osti.gov/servlets/purl/1685300. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685300,
title = {Materials Data on SiC4(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Si(NCO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraisocyanatosilane molecules. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1685300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}