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Title: Materials Data on SiH7N2F5 by Materials Project

Abstract

NH4SiNH3F5 is lead oxide structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonium molecules and two SiNH3F5 clusters. In each SiNH3F5 cluster, Si4+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The Si–N bond length is 1.91 Å. There is one shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ 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 fourthmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1219374
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; SiH7N2F5; F-H-N-Si
OSTI Identifier:
1691318
DOI:
https://doi.org/10.17188/1691318

Citation Formats

The Materials Project. Materials Data on SiH7N2F5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1691318.
The Materials Project. Materials Data on SiH7N2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1691318
The Materials Project. 2019. "Materials Data on SiH7N2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1691318. https://www.osti.gov/servlets/purl/1691318. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1691318,
title = {Materials Data on SiH7N2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {NH4SiNH3F5 is lead oxide structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonium molecules and two SiNH3F5 clusters. In each SiNH3F5 cluster, Si4+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The Si–N bond length is 1.91 Å. There is one shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ 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.},
doi = {10.17188/1691318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}