Materials Data on Mg(AlH4)2 by Materials Project

doi:10.17188/1199676

Title: Materials Data on Mg(AlH4)2 by Materials Project

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Abstract

Mg(AlH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(AlH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Mg–H bond lengths are 1.90 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.60 Å) and three longer (1.63 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a linear geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom.

Publication Date:: Wed Jul 15 04:00:00 UTC 2020

Other Number(s):: mp-23709

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-Mg; Mg(AlH4)2; crystal structure

OSTI Identifier:: 1199676

DOI:: https://doi.org/10.17188/1199676

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                    Materials Data on Mg(AlH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199676.

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                    Materials Data on Mg(AlH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199676

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                    2020.  
"Materials Data on Mg(AlH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199676.  https://www.osti.gov/servlets/purl/1199676. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1199676,

  title        = {Materials Data on Mg(AlH4)2 by Materials Project},

  
  abstractNote = {Mg(AlH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(AlH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Mg–H bond lengths are 1.90 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.60 Å) and three longer (1.63 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a linear geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1199676},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 04:00:00 UTC 2020},

  month        = {Wed Jul 15 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1199676

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