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Title: Materials Data on Si2H2O3 by Materials Project

Abstract

Si10(H3O5)3Si10H11O15 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si10(H3O5)3 cluster and one Si10H11O15 cluster. In the Si10(H3O5)3 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–2.12 Å. In the second Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.77 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.78–1.94 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (2.25 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.81 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2-more » atoms. There are a spread of Si–O bond distances ranging from 1.67–1.98 Å. In the seventh Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.81 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.78–1.85 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.80 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Si–O bond length. There are nine 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 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1- site, H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.29 Å) H–O bond length. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. 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 single-bond geometry to two Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. 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 distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the Si10H11O15 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–2.00 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the fourth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.80 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.92 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.96 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.88 Å. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.48 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven 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 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. 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 bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. 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 linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627123
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; Si2H2O3; H-O-Si
OSTI Identifier:
1278863
DOI:
10.17188/1278863

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Si2H2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278863.
Persson, Kristin, & Project, Materials. Materials Data on Si2H2O3 by Materials Project. United States. doi:10.17188/1278863.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Si2H2O3 by Materials Project". United States. doi:10.17188/1278863. https://www.osti.gov/servlets/purl/1278863. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1278863,
title = {Materials Data on Si2H2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Si10(H3O5)3Si10H11O15 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si10(H3O5)3 cluster and one Si10H11O15 cluster. In the Si10(H3O5)3 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–2.12 Å. In the second Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.77 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.78–1.94 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (2.25 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.81 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.98 Å. In the seventh Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.81 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.78–1.85 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.80 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Si–O bond length. There are nine 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 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1- site, H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.29 Å) H–O bond length. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. 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 single-bond geometry to two Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. 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 distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the Si10H11O15 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–2.00 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the fourth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.80 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.92 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.96 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.88 Å. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.48 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven 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 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. 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 bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. 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 linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.},
doi = {10.17188/1278863},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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