U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3H5(CO4)2 by Materials Project
Abstract
Na3H5(CO4)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Na3H5(CO4)2 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are two shorter (2.46 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221305
- 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; Na3H5(CO4)2; C-H-Na-O
- OSTI Identifier:
- 1672745
- DOI:
- https://doi.org/10.17188/1672745
Citation Formats
The Materials Project. Materials Data on Na3H5(CO4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672745.
The Materials Project. Materials Data on Na3H5(CO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672745
The Materials Project. 2019.
"Materials Data on Na3H5(CO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672745. https://www.osti.gov/servlets/purl/1672745. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672745,
title = {Materials Data on Na3H5(CO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3H5(CO4)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Na3H5(CO4)2 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are two shorter (2.46 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are five 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like 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 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom.},
doi = {10.17188/1672745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}