Materials Data on Mg(BH4)2 by Materials Project

doi:10.17188/1731254

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

Dataset
Other Related Research

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.

Publication Date:: 2020-04-29

Other Number(s):: mp-1196763

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

OSTI Identifier:: 1731254

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

Citation Formats


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

Copy to clipboard


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

Copy to clipboard


                    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 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1731254,

  title        = {Materials Data on Mg(BH4)2 by 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         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

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

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Mg(BH4)2 by Materials Project

Dataset

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.more »« less
Materials Data on Mg(BH4)2 by Materials Project

Dataset

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
Materials Data on Mg(BH4)2 by Materials Project

Dataset

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 in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.00 Å) and four longer (2.09 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 2.06 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are three inequivalent H+0.50+ sites. In the firstmore »« less
Materials Data on Mg(BH4)2 by Materials Project

Dataset

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 tetrahedramore »« less
Materials Data on Mg(BH4)2 by Materials Project

Dataset

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

Similar Records