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Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H
Yoshihiro Goto1, Cédric Tassel1, Yasuto Noda2
1Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University , Kyoto 615-8510, Japan.
Inorganic Chemistry
|April 12, 2017
Summary
Researchers synthesized a novel scandium oxyhydride, BaScO2H, with a cubic perovskite structure. This material shows potential as a hydride conductor, with disordered oxide and hydride anions.
Area of Science:
- Solid-state chemistry
- Materials science
- Crystallography
Background:
- Perovskite structures are versatile materials with applications in various fields.
- Oxyhydrides, compounds containing both oxide and hydride anions, are less explored but offer unique properties.
Purpose of the Study:
- To synthesize and characterize a novel scandium oxyhydride, BaScO2H.
- To investigate the structural and electronic properties of this new material.
- To explore its potential as a hydride ion conductor.
Main Methods:
- Solid-state reaction under high pressure.
- Powder synchrotron X-ray and neutron diffraction for structural analysis.
- 1H nuclear magnetic resonance (NMR) spectroscopy.
- Ab initio random structure searches.
Main Results:
- BaScO2H was successfully prepared and adopts an ideal cubic perovskite structure (Pm3̅m).
- Oxide (O2-) and hydride (H-) anions are disordered within the perovskite lattice.
- NMR spectroscopy indicated a specific chemical shift for 1H, correlating with cation distances.
- Analysis suggests a partial cis preference in ScO4H2 octahedra.
Conclusions:
- BaScO2H is a newly discovered cubic perovskite oxyhydride.
- The disordered anion arrangement and structural features warrant further investigation.
- The material shows promise as a candidate for hydride ion conduction with potential for tuning.