Materials Data on Mg(BH4)2 by Materials Project

doi:10.17188/1731254

Title: Materials Data on Mg(BH4)2 by Materials Project

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Abstract

Mg(BH4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.08 Å) and four longer (2.12 Å) Mg–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MgH8 hexagonal bipyramids. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1196763

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; Mg(BH4)2; B-H-Mg

OSTI Identifier:: 1731254

DOI:: https://doi.org/10.17188/1731254

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731254.

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731254

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                    The Materials Project. 2020.  
"Materials Data on Mg(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731254.  https://www.osti.gov/servlets/purl/1731254. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1731254,

  title        = {Materials Data on Mg(BH4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg(BH4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.08 Å) and four longer (2.12 Å) Mg–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MgH8 hexagonal bipyramids. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.},

  doi          = {10.17188/1731254},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1731254

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