Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H

Yoshihiro Goto, Cédric Tassel, Yasuto Noda, Olivier Hernandez, Chris J. Pickard, Mark A. Green, Hikari Sakaebe, Noboru Taguchi, Yoshiharu Uchimoto, Yoji Kobayashi, Hiroshi Kageyama

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


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 (O2-) and hydride (H-) anions are disordered.1H 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.
Original languageEnglish (US)
Pages (from-to)4840-4845
Number of pages6
JournalInorganic Chemistry
Issue number9
StatePublished - May 1 2017
Externally publishedYes

Bibliographical note

Generated from Scopus record by KAUST IRTS on 2022-09-13

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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