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Structure of Unsolvated Magnesium Borohydride Mg(BH4)2

Journal Article · · Acta Crystallographica Section B: Structural Science
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.
Research Organization:
Brookhaven National Laboratory (BNL) National Synchrotron Light Source
Sponsoring Organization:
Doe - Office Of Science
DOE Contract Number:
AC02-98CH10886
OSTI ID:
929917
Report Number(s):
BNL--80506-2008-JA
Journal Information:
Acta Crystallographica Section B: Structural Science, Journal Name: Acta Crystallographica Section B: Structural Science Vol. 63
Country of Publication:
United States
Language:
English

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