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Title: Materials Data on Si5H15C4NO12 by Materials Project

Abstract

N(CH3)4Si5(HO4)3 is Low Tridymite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two tetramethylammonium molecules and one Si5(HO4)3 framework. In the Si5(HO4)3 framework, there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore » linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Si4+ and three H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196362
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; Si5H15C4NO12; C-H-N-O-Si
OSTI Identifier:
1738364
DOI:
https://doi.org/10.17188/1738364

Citation Formats

The Materials Project. Materials Data on Si5H15C4NO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738364.
The Materials Project. Materials Data on Si5H15C4NO12 by Materials Project. United States. doi:https://doi.org/10.17188/1738364
The Materials Project. 2020. "Materials Data on Si5H15C4NO12 by Materials Project". United States. doi:https://doi.org/10.17188/1738364. https://www.osti.gov/servlets/purl/1738364. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738364,
title = {Materials Data on Si5H15C4NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {N(CH3)4Si5(HO4)3 is Low Tridymite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two tetramethylammonium molecules and one Si5(HO4)3 framework. In the Si5(HO4)3 framework, there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Si4+ and three H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.},
doi = {10.17188/1738364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}