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Journal Articles Inorganic Chemistry Year : 2017

Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H

Yoshihiro Goto
  • Function : Author
Cédric Tassel
  • Function : Author
Yasuto Noda
  • Function : Author
Chris J. Pickard
  • Function : Author
Mark A. Green
  • Function : Author
Hikari Sakaebe
  • Function : Author
Noboru Taguchi
  • Function : Author
Yoji Kobayashi
  • Function : Author
Hiroshi Kageyama
  • Function : Correspondent author


We report a scandium oxyhydride BaScO2H prepared by solid state reaction under high pressure. Rietveld refinements against powder synchrotron X-ray and neutron diffraction data revealed that BaScO2H adopts the ideal cubic perovskite structure (Pm3̅m), where oxide (O(2-)) and hydride (H(-)) anions are disordered. (1)H nuclear magnetic resonance (NMR) spectroscopy provides a positive chemical shift of about +4.4 ppm, which can be understood by the distance to the nearest (and possibly the next nearest) cation from the H nucleus. A further analysis of the NMR data and calculations based on ab initio random structure searches suggest a partial cis preference in ScO4H2 octahedra. The present oxyhydride, if compositionally or structurally tuned, may become a candidate for H(-) conductors.
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Dates and versions

hal-01518046 , version 1 (04-05-2017)



Yoshihiro Goto, Cédric Tassel, Yasuto Noda, Olivier Hernandez, Chris J. Pickard, et al.. Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H. Inorganic Chemistry, 2017, 56 (9), pp.4840-4845. ⟨10.1021/acs.inorgchem.6b02834⟩. ⟨hal-01518046⟩
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