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

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 » 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.« less

Publication Date:
Other Number(s):
mp-571156
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:
1272783
DOI:
10.17188/1272783

Citation Formats

The Materials Project. Materials Data on Mg(BH4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272783.
The Materials Project. Materials Data on Mg(BH4)2 by Materials Project. United States. doi:10.17188/1272783.
The Materials Project. 2020. "Materials Data on Mg(BH4)2 by Materials Project". United States. doi:10.17188/1272783. https://www.osti.gov/servlets/purl/1272783. Pub date:Thu Apr 30 00:00:00 EDT 2020
@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 = {2020},
month = {4}
}

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