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Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H

Goto, Yoshihiro, Tassel, Cédric, Noda, Yasuto, Hernandez, Olivier, Pickard, Chris J., Green, M.A., Sakaebe, Hikari, Taguchi, Noboru, Uchimoto, Yoshiharu, Kobayashi, Yoji, and others. (2017) Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H. Inorganic Chemistry, 56 (9). pp. 4840-4845. ISSN 0020-1669. E-ISSN 1520-510X. (doi:10.1021/acs.inorgchem.6b02834) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:62108)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
https://doi.org/10.1021/acs.inorgchem.6b02834

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 (Pm3?m), 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.

Item Type: Article
DOI/Identification number: 10.1021/acs.inorgchem.6b02834
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Mark Green
Date Deposited: 20 Jun 2017 08:44 UTC
Last Modified: 06 May 2020 03:16 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/62108 (The current URI for this page, for reference purposes)
Green, M.A.: https://orcid.org/0000-0002-7886-6205
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