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Structure and properties of complex hydride perovskite materials

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  • Pascal Schouwink, University of Geneva, Switzerland
  • Morten B. Ley, Denmark
  • Antoine Tissot, University of Geneva, Unknown
  • Hans Hagemann, University of Geneva, Switzerland
  • Torben R. Jensen
  • Lubomir Smrcok, Slovak Academy of Sciences, Slovakia
  • Radovan Cerny, University of Geneva, Switzerland
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 x 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 ABX(3) halides.
Original languageEnglish
Article number5706
JournalNature Communications
Volume5
Number of pages10
ISSN2041-1723
DOIs
Publication statusPublished - Dec 2014

    Research areas

  • TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, HYDROGEN STORAGE, ULTRASOFT PSEUDOPOTENTIALS, SOLAR-CELL, BASIS-SET, SYSTEMS, FERROELECTRICITY, EFFICIENCY, CHEMISTRY

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