Materials Data on LiAlH4 by Materials Project

doi:10.17188/1718369

Title: Materials Data on LiAlH4 by Materials Project

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Abstract

LiAlH4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAlH4 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 2.02–2.10 Å. Al3+ is bonded in a tetrahedral geometry to four H1- atoms. All Al–H bond lengths are 1.65 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1180547

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-H-Li; LiAlH4; crystal structure

OSTI Identifier:: 1718369

DOI:: https://doi.org/10.17188/1718369

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                    Materials Data on LiAlH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718369.

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                    Materials Data on LiAlH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718369

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                    2020.  
"Materials Data on LiAlH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718369.  https://www.osti.gov/servlets/purl/1718369. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1718369,

  title        = {Materials Data on LiAlH4 by Materials Project},

  
  abstractNote = {LiAlH4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAlH4 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 2.02–2.10 Å. Al3+ is bonded in a tetrahedral geometry to four H1- atoms. All Al–H bond lengths are 1.65 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.},

  doi          = {10.17188/1718369},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1718369

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