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Title: Materials Data on SiH6C4N5F6 by Materials Project

Abstract

SiC4N5H6F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SiC4N5H6F6 sheets oriented in the (0, 0, 1) direction. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are four inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.42 Å. In the second C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.29–1.43 Å. In the third C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. In the fourth C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C+2.75+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bondedmore » in a trigonal planar geometry to one C+2.75+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.75+ and one H1+ atom. The N–H bond length is 1.07 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+2.75+ and two H1+ atoms. Both N–H bond lengths are 1.05 Å. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.75+ atoms. There are six 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 distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one F1- atom. The H–F bond length is 1.57 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. There are six 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 distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ 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 distorted single-bond geometry to one Si4+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196697
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; SiH6C4N5F6; C-F-H-N-Si
OSTI Identifier:
1685294
DOI:
https://doi.org/10.17188/1685294

Citation Formats

The Materials Project. Materials Data on SiH6C4N5F6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685294.
The Materials Project. Materials Data on SiH6C4N5F6 by Materials Project. United States. doi:https://doi.org/10.17188/1685294
The Materials Project. 2019. "Materials Data on SiH6C4N5F6 by Materials Project". United States. doi:https://doi.org/10.17188/1685294. https://www.osti.gov/servlets/purl/1685294. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685294,
title = {Materials Data on SiH6C4N5F6 by Materials Project},
author = {The Materials Project},
abstractNote = {SiC4N5H6F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SiC4N5H6F6 sheets oriented in the (0, 0, 1) direction. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are four inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.42 Å. In the second C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.29–1.43 Å. In the third C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. In the fourth C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C+2.75+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+2.75+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.75+ and one H1+ atom. The N–H bond length is 1.07 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+2.75+ and two H1+ atoms. Both N–H bond lengths are 1.05 Å. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.75+ atoms. There are six 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 distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one F1- atom. The H–F bond length is 1.57 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. There are six 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 distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ 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 distorted single-bond geometry to one Si4+ and one H1+ atom.},
doi = {10.17188/1685294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}