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Low-Energy Polymeric Phases of Alanates

Authors: T.D. Huan, M. Amsler, M.A.L. Marques, S. Botti, A. Willand, and S. Goedecker

Ref.: Phys. Rev. Lett. 110, 135502 (2013)

Abstract: Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [Al4] 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.

Citations: 29 (Google scholar)

DOI: 10.1103/PhysRevLett.110.135502

URL: arxiv.org, link.aps.org

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Bibtex:

@article{Huan_2013,
	doi = {10.1103/physrevlett.110.135502},
	url = {https://doi.org/10.1103%2Fphysrevlett.110.135502},
	year = 2013,
	month = {mar},
	publisher = {American Physical Society ({APS})},
	volume = {110},
	number = {13},
	author = {Tran Doan Huan and Maximilian Amsler and Miguel A. L. Marques and Silvana Botti and Alexander Willand and Stefan Goedecker},
	title = {Low-Energy Polymeric Phases of Alanates},
	journal = {Physical Review Letters}
}