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Title: Materials Data on SiH6(NF3)2 by Materials Project

Abstract

SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees 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.

Authors:
Publication Date:
Other Number(s):
mp-1196212
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; SiH6(NF3)2; F-H-N-Si
OSTI Identifier:
1718519
DOI:
https://doi.org/10.17188/1718519

Citation Formats

The Materials Project. Materials Data on SiH6(NF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718519.
The Materials Project. Materials Data on SiH6(NF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718519
The Materials Project. 2020. "Materials Data on SiH6(NF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718519. https://www.osti.gov/servlets/purl/1718519. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1718519,
title = {Materials Data on SiH6(NF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees 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.},
doi = {10.17188/1718519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}