DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiAlH8C16(O2F9)4 by Materials Project

Abstract

Li(H2O)4Al(CO)4(CF3)12 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of twenty-four fluoroform molecules, two Al(CO)4 clusters, and two Li(H2O)4 clusters. In each Al(CO)4 cluster, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.75 Å. C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.35 Å. O2- is bonded in a bent 150 degrees geometry to one Al3+ and one C+2.50+ atom. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.94 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a trigonal planar geometry to one Li1+ and two H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1196128
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; LiAlH8C16(O2F9)4; Al-C-F-H-Li-O
OSTI Identifier:
1738080
DOI:
https://doi.org/10.17188/1738080

Citation Formats

The Materials Project. Materials Data on LiAlH8C16(O2F9)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738080.
The Materials Project. Materials Data on LiAlH8C16(O2F9)4 by Materials Project. United States. doi:https://doi.org/10.17188/1738080
The Materials Project. 2020. "Materials Data on LiAlH8C16(O2F9)4 by Materials Project". United States. doi:https://doi.org/10.17188/1738080. https://www.osti.gov/servlets/purl/1738080. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738080,
title = {Materials Data on LiAlH8C16(O2F9)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(H2O)4Al(CO)4(CF3)12 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of twenty-four fluoroform molecules, two Al(CO)4 clusters, and two Li(H2O)4 clusters. In each Al(CO)4 cluster, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.75 Å. C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.35 Å. O2- is bonded in a bent 150 degrees geometry to one Al3+ and one C+2.50+ atom. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.94 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a trigonal planar geometry to one Li1+ and two H1+ atoms.},
doi = {10.17188/1738080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}