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Title: Materials Data on Si2H2O3 by Materials Project

Abstract

Si2H2O3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Si2H2O3 ribbon oriented in the (1, 0, 0) direction. there are twenty 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 1.67–1.83 Å. 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 1.69–1.92 Å. In the third Si4+ site, Si4+ is bonded in a 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 fourth 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 1.68–1.84 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) Si–O bond length. 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 bondmore » distances ranging from 1.74–1.83 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 1.67–1.85 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 1.82–1.86 Å. In the ninth 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 1.71–1.92 Å. In the tenth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.72–2.26 Å. In the eleventh Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) Si–O bond length. In the twelfth 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 1.72–1.89 Å. In the thirteenth 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 1.73–1.89 Å. In the fourteenth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.71 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.71 Å) Si–O bond length. In the sixteenth 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 1.73–1.87 Å. In the seventeenth 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 1.71–1.88 Å. In the eighteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.87 Å. In the nineteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to one H1- and three O2- atoms. The Si–H bond length is 2.03 Å. There are a spread of Si–O bond distances ranging from 1.65–1.85 Å. In the twentieth 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 1.72–1.87 Å. There are twenty inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 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 (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.05 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth H1- site, H1- is bonded in a single-bond geometry to one Si4+ and one O2- atom. The H–O bond length is 1.08 Å. In the eighteenth 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 nineteenth 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 twentieth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.08 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627314
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:
1278870
DOI:
10.17188/1278870

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Si2H2O3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1278870.
Persson, Kristin, & Project, Materials. Materials Data on Si2H2O3 by Materials Project. United States. doi:10.17188/1278870.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Si2H2O3 by Materials Project". United States. doi:10.17188/1278870. https://www.osti.gov/servlets/purl/1278870. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1278870,
title = {Materials Data on Si2H2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Si2H2O3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Si2H2O3 ribbon oriented in the (1, 0, 0) direction. there are twenty 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 1.67–1.83 Å. 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 1.69–1.92 Å. In the third Si4+ site, Si4+ is bonded in a 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 fourth 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 1.68–1.84 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) Si–O bond length. 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 1.74–1.83 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 1.67–1.85 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 1.82–1.86 Å. In the ninth 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 1.71–1.92 Å. In the tenth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.72–2.26 Å. In the eleventh Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) Si–O bond length. In the twelfth 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 1.72–1.89 Å. In the thirteenth 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 1.73–1.89 Å. In the fourteenth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.71 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.71 Å) Si–O bond length. In the sixteenth 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 1.73–1.87 Å. In the seventeenth 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 1.71–1.88 Å. In the eighteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.87 Å. In the nineteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to one H1- and three O2- atoms. The Si–H bond length is 2.03 Å. There are a spread of Si–O bond distances ranging from 1.65–1.85 Å. In the twentieth 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 1.72–1.87 Å. There are twenty inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 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 (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.05 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth H1- site, H1- is bonded in a single-bond geometry to one Si4+ and one O2- atom. The H–O bond length is 1.08 Å. In the eighteenth 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 nineteenth 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 twentieth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.08 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom.},
doi = {10.17188/1278870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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