Materials Data on Mg(BH4)2 by Materials Project

doi:10.17188/1753034

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

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Abstract

Mg(BH4)2 crystallizes in the cubic Fd-3m 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 twelve equivalent H+0.50+ atoms to form distorted MgH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 2.30 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent H+0.50+ atoms to form MgH4 tetrahedra that share corners with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 1.80 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one MgH4 tetrahedra and a faceface with one MgH12 cuboctahedra. There is three shorter (1.22 Å) and one longer (1.24 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 a linear geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Mg2+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1202830

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:: 1753034

DOI:: https://doi.org/10.17188/1753034

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753034.

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753034

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                    The Materials Project. 2020.  
"Materials Data on Mg(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753034.  https://www.osti.gov/servlets/purl/1753034. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753034,

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

  author       = {The Materials Project},

  abstractNote = {Mg(BH4)2 crystallizes in the cubic Fd-3m 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 twelve equivalent H+0.50+ atoms to form distorted MgH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 2.30 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent H+0.50+ atoms to form MgH4 tetrahedra that share corners with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 1.80 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one MgH4 tetrahedra and a faceface with one MgH12 cuboctahedra. There is three shorter (1.22 Å) and one longer (1.24 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 a linear geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Mg2+ and one B3- atom.},

  doi          = {10.17188/1753034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753034

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