Structure and properties of complex hydride perovskite materials

Pascal Schouwink (), Morten B. Ley, Antoine Tissot, Hans Hagemann, Torben R. Jensen, Ľubomír Smrčok and Radovan Černý ()
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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

Nature Communications, 2014, vol. 5, issue 1, 1-10

Abstract: 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.

Date: 2014
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DOI: 10.1038/ncomms6706

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