%0 Journal Article %T Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H %+ Kyoto University %+ Institut des Sciences Chimiques de Rennes (ISCR) %A Goto, Yoshihiro %A Tassel, Cédric %A Noda, Yasuto %A Hernandez, Olivier %A Pickard, Chris J. %A Green, Mark A. %A Sakaebe, Hikari %A Taguchi, Noboru %A Uchimoto, Yoshiharu %A Kobayashi, Yoji %A Kageyama, Hiroshi %Z EP/G007489/2, Engineering and Physical Sciences Research Council %Z Royal Society %Z 25810040, Japan Society for the Promotion of Science %Z Wolfson Foundation %< avec comité de lecture %@ 0020-1669 %J Inorganic Chemistry %I American Chemical Society %V 56 %N 9 %P 4840-4845 %8 2017-05 %D 2017 %R 10.1021/acs.inorgchem.6b02834 %M 28398729 %Z Chemical SciencesJournal articles %X 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. %G English %L hal-01518046 %U https://univ-rennes.hal.science/hal-01518046 %~ UNIV-RENNES1 %~ CNRS %~ INSA-RENNES %~ ENSC-RENNES %~ ISCR %~ ISCR-CSM %~ STATS-UR1 %~ UR1-SPM %~ INC-CNRS %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UNIV-RENNES %~ TEST-UR-CSS %~ UNIV-RENNES %~ INSA-GROUPE %~ TEST-HALCNRS %~ UR1-MMS %~ TEST2-HALCNRS