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Low-energy polymeric phases of alanates

T. Huan, M. Amsler, M. Marques, S. Botti, A. Willand, S. Goedecker

Physical Review Letters, 110, 135502, (2013)

DOI: 10.1103/physrevlett.110.135502

Download: BibTEX

Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH4] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH4 plays a dominant role in a series of alanates, including LiAlH4, NaAlH4, KAlH4, Mg(AlH4)2, Ca(AlH4)2, and Sr(AlH4)2. In particular, most of the low-energy structures discovered for the whole series are characterized by networks of corner-sharing [AlH6] octahedra, forming wires and/or planes throughout the materials. Finally, for Mg(AlH4)2 and Sr(AlH4)2, we identify two polymeric phases to be lowest in energy at low temperatures.

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{"type":"article", "name":"t.huan20133", "author":"T. Huan and M. Amsler and M. Marques and S. Botti and A. Willand and S. Goedecker", "title":"Lowenergy polymeric phases of alanates", "journal":"Physical Review Letters", "volume":"110", "OPTnumber":"13", "OPTmonth":"3", "year":"2013", "OPTpages":"135502", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/physrevlett.110.135502"}
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