Materials Data on Na3SiH5O6 by Materials Project
Abstract
Na3SiH5O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three 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 2.36–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-703468
- 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; Na3SiH5O6; H-Na-O-Si
- OSTI Identifier:
- 1285630
- DOI:
- https://doi.org/10.17188/1285630
Citation Formats
The Materials Project. Materials Data on Na3SiH5O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285630.
The Materials Project. Materials Data on Na3SiH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1285630
The Materials Project. 2020.
"Materials Data on Na3SiH5O6 by Materials Project". United States. doi:https://doi.org/10.17188/1285630. https://www.osti.gov/servlets/purl/1285630. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1285630,
title = {Materials Data on Na3SiH5O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3SiH5O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three 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 2.36–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to three Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the fourth 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 fifth 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 (1.64 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Si4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Si4+, and one H1+ atom.},
doi = {10.17188/1285630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}