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

Abstract

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 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:
Publication Date:
Other Number(s):
mp-1200811
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:
1698923
DOI:
https://doi.org/10.17188/1698923

Citation Formats

The Materials Project. Materials Data on Mg(BH4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698923.
The Materials Project. Materials Data on Mg(BH4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698923
The Materials Project. 2020. "Materials Data on Mg(BH4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698923. https://www.osti.gov/servlets/purl/1698923. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1698923,
title = {Materials Data on Mg(BH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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 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 = {10.17188/1698923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}