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Title: Materials Data on SiH21C6N2OF5 by Materials Project

Abstract

C3H7NH3SiC3NH9F5H2O is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules, four water molecules, and four SiC3NH9F5 clusters. In each SiC3NH9F5 cluster, Si4+ is bonded to one C2- and five F1- atoms to form SiCF5 octahedra that share a cornercorner with one NHC3 tetrahedra. The Si–C bond length is 1.96 Å. There are a spread of Si–F bond distances ranging from 1.73–1.79 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one Si4+, one N3-, and two H1+ atoms to form distorted corner-sharing CSiH2N tetrahedra. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length.more » N3- is bonded to three C2- and one H1+ atom to form distorted NHC3 tetrahedra that share a cornercorner with one SiCF5 octahedra. The corner-sharing octahedral tilt angles are 62°. The N–H bond length is 1.04 Å. There are nine 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 C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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.« less

Authors:
Publication Date:
Other Number(s):
mp-849790
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; SiH21C6N2OF5; C-F-H-N-O-Si
OSTI Identifier:
1308411
DOI:
https://doi.org/10.17188/1308411

Citation Formats

The Materials Project. Materials Data on SiH21C6N2OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308411.
The Materials Project. Materials Data on SiH21C6N2OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1308411
The Materials Project. 2020. "Materials Data on SiH21C6N2OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1308411. https://www.osti.gov/servlets/purl/1308411. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308411,
title = {Materials Data on SiH21C6N2OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H7NH3SiC3NH9F5H2O is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules, four water molecules, and four SiC3NH9F5 clusters. In each SiC3NH9F5 cluster, Si4+ is bonded to one C2- and five F1- atoms to form SiCF5 octahedra that share a cornercorner with one NHC3 tetrahedra. The Si–C bond length is 1.96 Å. There are a spread of Si–F bond distances ranging from 1.73–1.79 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one Si4+, one N3-, and two H1+ atoms to form distorted corner-sharing CSiH2N tetrahedra. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded to three C2- and one H1+ atom to form distorted NHC3 tetrahedra that share a cornercorner with one SiCF5 octahedra. The corner-sharing octahedral tilt angles are 62°. The N–H bond length is 1.04 Å. There are nine 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 C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 = {10.17188/1308411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}