U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Si(H4O3)3 by Materials Project
Abstract
Na2Si(H4O3)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24369
- 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; Na2Si(H4O3)3; H-Na-O-Si
- OSTI Identifier:
- 1200060
- DOI:
- https://doi.org/10.17188/1200060
Citation Formats
The Materials Project. Materials Data on Na2Si(H4O3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200060.
The Materials Project. Materials Data on Na2Si(H4O3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1200060
The Materials Project. 2020.
"Materials Data on Na2Si(H4O3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1200060. https://www.osti.gov/servlets/purl/1200060. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1200060,
title = {Materials Data on Na2Si(H4O3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Si(H4O3)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 (1.64 Å) H–O bond length. In the sixth 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 seventh 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 eighth 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 (1.66 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Si4+ and three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Si4+ and three H1+ atoms.},
doi = {10.17188/1200060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}