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Title: Materials Data on Si4H2O9 by Materials Project

Abstract

Si4H2O9 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Si4H2O9 sheets oriented in the (0, 0, 1) direction. 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 is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third 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. 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 1.61–1.65 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 1.61–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.64 Å) H–O bond length. There are nine 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 bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627632
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si4H2O9; H-O-Si
OSTI Identifier:
1278892
DOI:
10.17188/1278892

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Si4H2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278892.
Persson, Kristin, & Project, Materials. Materials Data on Si4H2O9 by Materials Project. United States. doi:10.17188/1278892.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Si4H2O9 by Materials Project". United States. doi:10.17188/1278892. https://www.osti.gov/servlets/purl/1278892. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278892,
title = {Materials Data on Si4H2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Si4H2O9 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Si4H2O9 sheets oriented in the (0, 0, 1) direction. 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 is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third 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. 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 1.61–1.65 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 1.61–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.64 Å) H–O bond length. There are nine 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 bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1278892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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