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Structure and properties of complex hydride perovskite materials

Author

Listed:
  • Pascal Schouwink

    (Laboratory of Crystallography, University of Geneva)

  • Morten B. Ley

    (Interdisciplinary Nanoscience Center (iNANO), University of Aarhus)

  • Antoine Tissot

    (University of Geneva)

  • Hans Hagemann

    (University of Geneva)

  • Torben R. Jensen

    (Interdisciplinary Nanoscience Center (iNANO), University of Aarhus)

  • Ľubomír Smrčok

    (Institute of Inorganic Chemistry, Slovak Academy of Sciences)

  • Radovan Černý

    (Laboratory of Crystallography, University of Geneva)

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.

Suggested Citation

  • Pascal Schouwink & Morten B. Ley & Antoine Tissot & Hans Hagemann & Torben R. Jensen & Ľubomír Smrčok & Radovan Černý, 2014. "Structure and properties of complex hydride perovskite materials," Nature Communications, Nature, vol. 5(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms6706
    DOI: 10.1038/ncomms6706
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    Cited by:

    1. Pascal Schouwink & Fabrice Morelle & Yolanda Sadikin & Yaroslav Filinchuk & Radovan Černý, 2015. "Increasing Hydrogen Density with the Cation-Anion Pair BH 4 − -NH 4 + in Perovskite-Type NH 4 Ca(BH 4 ) 3," Energies, MDPI, vol. 8(8), pages 1-14, August.
    2. Christoph Frommen & Magnus H. Sørby & Michael Heere & Terry D. Humphries & Jørn E. Olsen & Bjørn C. Hauback, 2017. "Rare Earth Borohydrides—Crystal Structures and Thermal Properties," Energies, MDPI, vol. 10(12), pages 1-24, December.
    3. Cihan Kurkcu & Selgin Al & Cagatay Yamcicier, 2022. "Investigation of mechanical properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides under high pressure for hydrogen storage applications," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 95(11), pages 1-11, November.
    4. Morten B. Ley & Elsa Roedern & Peter M. M. Thygesen & Torben R. Jensen, 2015. "Melting Behavior and Thermolysis of NaBH 4 −Mg(BH 4 ) 2 and NaBH 4 −Ca(BH 4 ) 2 Composites," Energies, MDPI, vol. 8(4), pages 1-13, April.
    5. Hong Fang & Puru Jena, 2022. "Argyrodite-type advanced lithium conductors and transport mechanisms beyond paddle-wheel effect," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
    6. Kasper T. Møller & Drew Sheppard & Dorthe B. Ravnsbæk & Craig E. Buckley & Etsuo Akiba & Hai-Wen Li & Torben R. Jensen, 2017. "Complex Metal Hydrides for Hydrogen, Thermal and Electrochemical Energy Storage," Energies, MDPI, vol. 10(10), pages 1-30, October.
    7. Olena Zavorotynska & Stefano Deledda & Jenny G. Vitillo & Ivan Saldan & Matylda N. Guzik & Marcello Baricco & John C. Walmsley & Jiri Muller & Bjørn C. Hauback, 2015. "Combined X-ray and Raman Studies on the Effect of Cobalt Additives on the Decomposition of Magnesium Borohydride," Energies, MDPI, vol. 8(9), pages 1-18, August.

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