Materials Data on LiAlH8C16(O2F9)4 by Materials Project

doi:10.17188/1738080

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

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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.

Publication Date:: 2020-05-02

Other Number(s):: mp-1196128

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-C-F-H-Li-O; LiAlH8C16(O2F9)4; crystal structure

OSTI Identifier:: 1738080

DOI:: https://doi.org/10.17188/1738080

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                    Materials Data on LiAlH8C16(O2F9)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738080.

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                    Materials Data on LiAlH8C16(O2F9)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738080

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                    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

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@article{osti_1738080,

  title        = {Materials Data on LiAlH8C16(O2F9)4 by 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}

}

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DOI: https://doi.org/10.17188/1738080

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