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Schouwink P, Ley MB, Tissot A, et al. Structure and properties of complex hydride perovskite materials. Nat Commun. 2014;5:5706doi: 10.1038/ncomms6706.
Schouwink, P., Ley, M. B., Tissot, A., Hagemann, H., Jensen, T. R., Smrčok, L., & Černý, R. (2014). Structure and properties of complex hydride perovskite materials. Nature communications, 55706. https://doi.org/10.1038/ncomms6706
Schouwink, Pascal, et al. "Structure and properties of complex hydride perovskite materials." Nature communications vol. 5 (2014): 5706. doi: https://doi.org/10.1038/ncomms6706
Schouwink P, Ley MB, Tissot A, Hagemann H, Jensen TR, Smrčok L, Černý R. Structure and properties of complex hydride perovskite materials. Nat Commun. 2014 Dec 10;5:5706. doi: 10.1038/ncomms6706. PMID: 25490884.
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Nat Commun. 2014 Dec 10;5:5706. doi: 10.1038/ncomms6706.

Structure and properties of complex hydride perovskite materials.

Nature communications

Pascal Schouwink, Morten B Ley, Antoine Tissot, Hans Hagemann, Torben R Jensen, Lubomír Smrčok, Radovan Černý

Affiliations

  1. Laboratory of Crystallography, Department of Condensed Matter Physics, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva, Switzerland.
  2. Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, University of Aarhus, 8000 Aarhus, Denmark.
  3. Department of Physical Chemistry, University of Geneva, Quai Ernest-Ansermet 30, CH-1211 Geneva, Switzerland.
  4. Institute of Inorganic Chemistry, Department of Theoretical Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36 Bratislava, Slovak Republic.

PMID: 25490884 DOI: 10.1038/ncomms6706

Abstract

Perovskite materials host an incredible variety of functionalities. Although the lightest element, hydrogen, is rarely encountered in oxide perovskite lattices, it was recently observed as the hydride anion H(-), substituting for the oxide anion in BaTiO3. Here we present a series of 30 new complex hydride perovskite-type materials, based on the non-spherical tetrahydroborate anion BH4(-) and new synthesis protocols involving rare-earth elements. Photophysical, electronic and hydrogen storage properties are discussed, along with counterintuitive trends in structural behaviour. The electronic structure is investigated theoretically with density functional theory solid-state calculations. BH4-specific anion dynamics are introduced to perovskites, mediating mechanisms that freeze lattice instabilities and generate supercells of up to 16 × the unit cell volume in AB(BH4)3. In this view, homopolar hydridic di-hydrogen contacts arise as a potential tool with which to tailor crystal symmetries, thus merging concepts of molecular chemistry with ceramic-like host lattices. Furthermore, anion mixing BH4(-)←X(-) (X(-)=Cl(-), Br(-), I(-)) provides a link to the known ABX3 halides.

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