U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si2H2O3 by Materials Project
Abstract
Si2H2O3 is beta Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight Si2H2O3 clusters. there are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.48 Å. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the fourth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. Themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199781
- 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; Si2H2O3; H-O-Si
- OSTI Identifier:
- 1688821
- DOI:
- https://doi.org/10.17188/1688821
Citation Formats
The Materials Project. Materials Data on Si2H2O3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1688821.
The Materials Project. Materials Data on Si2H2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1688821
The Materials Project. 2019.
"Materials Data on Si2H2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1688821. https://www.osti.gov/servlets/purl/1688821. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688821,
title = {Materials Data on Si2H2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Si2H2O3 is beta Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight Si2H2O3 clusters. there are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.48 Å. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the fourth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the sixth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There is two shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There is two shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the ninth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.48 Å. All Si–O bond lengths are 1.63 Å. In the eleventh Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.63 Å. In the twelfth Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There is one shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. 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 Si4+ atom. In the ninth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the tenth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the twelfth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. There are eighteen 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 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 linear 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 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 bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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.},
doi = {10.17188/1688821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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