Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 1, Pages 486-492Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp807842t
Keywords
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Funding
- APS, Argonne National Laboratory
- HPCAT
- DOE-BES [DE-AC02-06CH 11357]
- DOENNSA
- NSF
- W.M. Keck Foundation
- APS
- Air Force [212600548]
- National Science Foundation [212600556]
- Helmholtz initiative FuncHy
- EU project NESSHy [518271]
- Florida International University Graduate School Doctoral Evidence Acquisition (DEA)
- National Synchrotron Light Source (X I 7C)
- Brookhaven National Laboratory
- U.S. Department of Energy
- Office of Science
- Office of Basic Energy Sciences [DE-AC02-98CH 10886]
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The structural stability of Mg(BH4)(2), a promising hydrogen storage material, tinder pressure has been investigated in a diamond anvil cell up to 22 GPa with combined synchrotron X-ray diffraction and Raman spectroscopy. The analyses show a structural phase transition around 2.5 GPa and again around 14.4 GPa. An ambient-pressure phase of Mg(BH4)(2) has a hexagonal structure (space group P6(1). a = 10.047(3) angstrom, c = 36.34(1) angstrom, and V = 3176(1) angstrom(3) at 0.2 GPa), which agrees well with early reports. The structure of high-pressure phase is found to be different from reported theoretical predictions; it also does not match the hightemperature phase. The high-pressure polymorph of Mg(BH4)(2) is found to be stable on decompression, similar to the case of the high-temperature phase. Raman spectroscopic study shows a similarity in high-pressure behavior of as-prepared Mg(BH4)(2) and its high-temperature phase.
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