Materials Data on Mg(BH4)2 by Materials Project

doi:10.17188/1666978

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

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Abstract

Mg(BH4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. there are two inequivalent Mg2+ sites. In the first Mg2+ site, 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 (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.11 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted 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. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1202088

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:: 1666978

DOI:: https://doi.org/10.17188/1666978

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666978.

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666978

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                    The Materials Project. 2020.  
"Materials Data on Mg(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666978.  https://www.osti.gov/servlets/purl/1666978. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1666978,

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

  author       = {The Materials Project},

  abstractNote = {Mg(BH4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. there are two inequivalent Mg2+ sites. In the first Mg2+ site, 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 (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.11 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted 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. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.},

  doi          = {10.17188/1666978},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1666978

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