Materials Data on Mg(BH4)2 by Materials Project

doi:10.17188/1272783

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

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Abstract

Mg(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Mg(BH4)2 sheet oriented in the (0, 1, 0) direction. Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mg–H bond distances ranging from 1.99–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a water-like 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 B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-571156

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:: 1272783

DOI:: https://doi.org/10.17188/1272783

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272783.

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                    The Materials Project. Materials Data on Mg(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272783

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                    The Materials Project. 2020.  
"Materials Data on Mg(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272783.  https://www.osti.gov/servlets/purl/1272783. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1272783,

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

  author       = {The Materials Project},

  abstractNote = {Mg(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Mg(BH4)2 sheet oriented in the (0, 1, 0) direction. Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mg–H bond distances ranging from 1.99–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a water-like 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 B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Mg2+ and one B3- atom.},

  doi          = {10.17188/1272783},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272783

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Materials Data on Mg(BH4)2 by Materials Project

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Mg(BH4)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.03 Å) and four longer (2.08 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 2.08 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with onemore »« less
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Mg(BH4)2 crystallizes in the orthorhombic Fddd 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 (2.08 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.09 Å) and four longer (2.12 Å)more »« less
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Mg(BH4)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.05 Å) and four longer (2.08 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 tomore »« less
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Mg(BH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(BH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.06 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometrymore » to one B3- atom.« less

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