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Title: Structure of Unsolvated Magnesium Borohydride Mg(BH4)2

Abstract

We have determined the structures of two phases of unsolvated Mg(BH{sub 4}){sub 2}, a material of interest for hydrogen storage. One or both phases can be obtained depending on the synthesis conditions. The first, a hexagonal phase with space group P6{sub 1}, is stable below 453 K. Upon heating above that temperature it transforms to an orthorhombic phase, with space group Fddd, stable to 613 K at which point it decomposes with hydrogen release. Both phases consist of complex networks of corner-sharing tetrahedra consisting of a central Mg atom and four BH{sub 4} units. The high-temperature orthorhombic phase has a strong antisite disorder in the a lattice direction, which can be understood on the basis of atomic structure.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL) National Synchrotron Light Source
Sponsoring Org.:
Doe - Office Of Science
OSTI Identifier:
929917
Report Number(s):
BNL-80506-2008-JA
TRN: US200822%%1090
DOE Contract Number:  
DE-AC02-98CH10886
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica Section B: Structural Science; Journal Volume: 63
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; ATOMS; BOROHYDRIDES; HEATING; HYDROGEN; HYDROGEN STORAGE; MAGNESIUM; SPACE GROUPS; SYNTHESIS; TEMPERATURE RANGE 0400-1000 K; national synchrotron light source

Citation Formats

Her,J., Stephens, P., Gao, Y., Soloveichik, G., Rijssenbeek, J., Andrus, M., and Zhao, J. Structure of Unsolvated Magnesium Borohydride Mg(BH4)2. United States: N. p., 2007. Web. doi:10.1107/S0108768107022665.
Her,J., Stephens, P., Gao, Y., Soloveichik, G., Rijssenbeek, J., Andrus, M., & Zhao, J. Structure of Unsolvated Magnesium Borohydride Mg(BH4)2. United States. doi:10.1107/S0108768107022665.
Her,J., Stephens, P., Gao, Y., Soloveichik, G., Rijssenbeek, J., Andrus, M., and Zhao, J. Mon . "Structure of Unsolvated Magnesium Borohydride Mg(BH4)2". United States. doi:10.1107/S0108768107022665.
@article{osti_929917,
title = {Structure of Unsolvated Magnesium Borohydride Mg(BH4)2},
author = {Her,J. and Stephens, P. and Gao, Y. and Soloveichik, G. and Rijssenbeek, J. and Andrus, M. and Zhao, J.},
abstractNote = {We have determined the structures of two phases of unsolvated Mg(BH{sub 4}){sub 2}, a material of interest for hydrogen storage. One or both phases can be obtained depending on the synthesis conditions. The first, a hexagonal phase with space group P6{sub 1}, is stable below 453 K. Upon heating above that temperature it transforms to an orthorhombic phase, with space group Fddd, stable to 613 K at which point it decomposes with hydrogen release. Both phases consist of complex networks of corner-sharing tetrahedra consisting of a central Mg atom and four BH{sub 4} units. The high-temperature orthorhombic phase has a strong antisite disorder in the a lattice direction, which can be understood on the basis of atomic structure.},
doi = {10.1107/S0108768107022665},
journal = {Acta Crystallographica Section B: Structural Science},
number = ,
volume = 63,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}