Materials Data on KAlCl4 by Materials Project
Abstract
KAlCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.91 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-27755
- 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; KAlCl4; Al-Cl-K
- OSTI Identifier:
- 1201939
- DOI:
- https://doi.org/10.17188/1201939
Citation Formats
The Materials Project. Materials Data on KAlCl4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201939.
The Materials Project. Materials Data on KAlCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1201939
The Materials Project. 2020.
"Materials Data on KAlCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1201939. https://www.osti.gov/servlets/purl/1201939. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1201939,
title = {Materials Data on KAlCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {KAlCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.91 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Al3+ atom.},
doi = {10.17188/1201939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}