U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaAlCl4 by Materials Project
Abstract
NaAlCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.46 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Al3+ atom.
- Publication Date:
- Other Number(s):
- mp-23363
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Cl-Na; NaAlCl4; crystal structure
- OSTI Identifier:
- 1199456
- DOI:
- https://doi.org/10.17188/1199456
Citation Formats
Materials Data on NaAlCl4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199456.
Materials Data on NaAlCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1199456
2020.
"Materials Data on NaAlCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1199456. https://www.osti.gov/servlets/purl/1199456. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199456,
title = {Materials Data on NaAlCl4 by Materials Project},
abstractNote = {NaAlCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.46 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Al3+ atom.},
doi = {10.17188/1199456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}