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Title: Materials Data on Na3AlH6 by Materials Project

Abstract

Na3AlH6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.26–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.41–2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.52 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.76–1.79 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded to four Na1+ and one Al3+ atom to form distorted face-sharing HNa4Al square pyramids. In the second H1- site, H1- is bondedmore » in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-568950
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3AlH6; Al-H-Na
OSTI Identifier:
1272698
DOI:
10.17188/1272698

Citation Formats

The Materials Project. Materials Data on Na3AlH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272698.
The Materials Project. Materials Data on Na3AlH6 by Materials Project. United States. doi:10.17188/1272698.
The Materials Project. 2020. "Materials Data on Na3AlH6 by Materials Project". United States. doi:10.17188/1272698. https://www.osti.gov/servlets/purl/1272698. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1272698,
title = {Materials Data on Na3AlH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3AlH6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.26–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.41–2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.52 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.76–1.79 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded to four Na1+ and one Al3+ atom to form distorted face-sharing HNa4Al square pyramids. In the second H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.},
doi = {10.17188/1272698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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