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Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H

Abstract : 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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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01518046
Contributor : Laurent Jonchère <>
Submitted on : Thursday, May 4, 2017 - 10:31:22 AM
Last modification on : Thursday, March 5, 2020 - 2:04:11 PM

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

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