U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaH9O5 by Materials Project
Abstract
Na2H12O7(H2O)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three water molecules and one Na2H12O7 sheet oriented in the (0, 0, 1) direction. In the Na2H12O7 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three H1+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.23–2.53 Å. There are a spread of Na–O bond distances ranging from 2.29–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-625455
- 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; NaH9O5; H-Na-O
- OSTI Identifier:
- 1278387
- DOI:
- https://doi.org/10.17188/1278387
Citation Formats
The Materials Project. Materials Data on NaH9O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278387.
The Materials Project. Materials Data on NaH9O5 by Materials Project. United States. doi:https://doi.org/10.17188/1278387
The Materials Project. 2020.
"Materials Data on NaH9O5 by Materials Project". United States. doi:https://doi.org/10.17188/1278387. https://www.osti.gov/servlets/purl/1278387. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278387,
title = {Materials Data on NaH9O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2H12O7(H2O)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three water molecules and one Na2H12O7 sheet oriented in the (0, 0, 1) direction. In the Na2H12O7 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three H1+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.23–2.53 Å. There are a spread of Na–O bond distances ranging from 2.29–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 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 0.98 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 2-coordinate geometry to two Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the twelfth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.},
doi = {10.17188/1278387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}
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