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Title: Materials Data on SiH8C(N2F3)2 by Materials Project

Abstract

SiCH8(N2F3)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight SiCH8(N2F3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.75 Å. C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+, one N+2.50-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to one N+2.50- and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02more » Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- and one F1- atom. The H–F bond length is 1.64 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1199716
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; SiH8C(N2F3)2; C-F-H-N-Si
OSTI Identifier:
1728981
DOI:
https://doi.org/10.17188/1728981

Citation Formats

The Materials Project. Materials Data on SiH8C(N2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728981.
The Materials Project. Materials Data on SiH8C(N2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728981
The Materials Project. 2020. "Materials Data on SiH8C(N2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728981. https://www.osti.gov/servlets/purl/1728981. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728981,
title = {Materials Data on SiH8C(N2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SiCH8(N2F3)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight SiCH8(N2F3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.75 Å. C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+, one N+2.50-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to one N+2.50- and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- and one F1- atom. The H–F bond length is 1.64 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.},
doi = {10.17188/1728981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}