U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaSi2H7O8 by Materials Project
Abstract
Na(H2O)3Si2HO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two Na(H2O)3 sheets oriented in the (0, 0, 1) direction and two Si2HO5 sheets oriented in the (0, 0, 1) direction. In each Na(H2O)3 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. There are six 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 one O2- atom. The H–O bond length is 1.00 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221121
- 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; NaSi2H7O8; H-Na-O-Si
- OSTI Identifier:
- 1672416
- DOI:
- https://doi.org/10.17188/1672416
Citation Formats
The Materials Project. Materials Data on NaSi2H7O8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672416.
The Materials Project. Materials Data on NaSi2H7O8 by Materials Project. United States. doi:https://doi.org/10.17188/1672416
The Materials Project. 2019.
"Materials Data on NaSi2H7O8 by Materials Project". United States. doi:https://doi.org/10.17188/1672416. https://www.osti.gov/servlets/purl/1672416. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672416,
title = {Materials Data on NaSi2H7O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(H2O)3Si2HO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two Na(H2O)3 sheets oriented in the (0, 0, 1) direction and two Si2HO5 sheets oriented in the (0, 0, 1) direction. In each Na(H2O)3 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. There are six 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 one O2- atom. The H–O bond length is 1.00 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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 each Si2HO5 sheet, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. 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.},
doi = {10.17188/1672416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}