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

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.

Publication Date:
Other Number(s):
mp-1202830
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg(BH4)2; B-H-Mg
OSTI Identifier:
1753034
DOI:
https://doi.org/10.17188/1753034

Citation Formats

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