title: 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 (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 ScO4H2octahedra. The present oxyhydride, if compositionally or structurally tuned, may become a candidate for H-conductors.
authors.affiliation: Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University , Kyoto 615-8510, Japan.
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Goto
authors.affiliation: Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University , Kyoto 615-8510, Japan.
authors.forename: Cédric
authors.initials: C
authors.lastname: Tassel
authors.affiliation: Division of Chemistry, Graduate School of Science, Kyoto University , Kyoto 606-8502, Japan.
authors.forename: Yasuto
authors.initials: Y
authors.lastname: Noda
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR CNRS 6226, Université de Rennes 1 , Bâtiment 10B, Campus de Beaulieu, Rennes F-35042, France.
authors.forename: Olivier
authors.initials: O
authors.lastname: Hernandez
authors.affiliation: Department of Materials Science & Metallurgy, University of Cambridge , 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom.|Advanced Institute for Materials Research (AIMR), Tohoku University , 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan.
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.affiliation: School of Physical Sciences, University of Kent , Canterbury CT2 7NR, United Kingdom.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Green
authors.affiliation: National Institute of Advanced Industrial Science and Technology (AIST) , Ikeda, Osaka 563-8577, Japan.
authors.forename: Hikari
authors.initials: H
authors.lastname: Sakaebe
authors.affiliation: National Institute of Advanced Industrial Science and Technology (AIST) , Ikeda, Osaka 563-8577, Japan.
authors.forename: Noboru
authors.initials: N
authors.lastname: Taguchi
authors.affiliation: Graduate School of Human and Environmental Studies, Kyoto University , Kyoto 606-8501, Japan.
authors.forename: Yoshiharu
authors.initials: Y
authors.lastname: Uchimoto
authors.affiliation: Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University , Kyoto 615-8510, Japan.
authors.forename: Yoji
authors.initials: Y
authors.lastname: Kobayashi
authors.affiliation: Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University , Kyoto 615-8510, Japan.
authors.forename: Hiroshi
authors.identifier: http://orcid.org/0000-0002-3911-9864
authors.initials: H
authors.lastname: Kageyama