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

doi:10.1021/acs.inorgchem.6b02834

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 journal › Article › peer-review

39 Scopus citations

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 ScO4H2 octahedra. The present oxyhydride, if compositionally or structurally tuned, may become a candidate for H- conductors.

Original language	English (US)
Pages (from-to)	4840-4845
Number of pages	6
Journal	Inorganic Chemistry
Volume	56
Issue number	9
DOIs	https://doi.org/10.1021/acs.inorgchem.6b02834
State	Published - May 1 2017
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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10.1021/acs.inorgchem.6b02834

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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 ScO4H2 octahedra. The present oxyhydride, if compositionally or structurally tuned, may become a candidate for H- conductors.",

author = "Yoshihiro Goto and C{\'e}dric Tassel and Yasuto Noda and Olivier Hernandez and Pickard, {Chris J.} and Green, {Mark A.} and Hikari Sakaebe and Noboru Taguchi and Yoshiharu Uchimoto and Yoji Kobayashi and Hiroshi Kageyama",

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doi = "10.1021/acs.inorgchem.6b02834",

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T1 - Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H

AU - Goto, Yoshihiro

AU - Tassel, Cédric

AU - Noda, Yasuto

AU - Hernandez, Olivier

AU - Pickard, Chris J.

AU - Green, Mark A.

AU - Sakaebe, Hikari

AU - Taguchi, Noboru

AU - Uchimoto, Yoshiharu

AU - Kobayashi, Yoji

AU - Kageyama, Hiroshi

N1 - Generated from Scopus record by KAUST IRTS on 2022-09-13

PY - 2017/5/1

Y1 - 2017/5/1

N2 - 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.

AB - 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.

UR - https://pubs.acs.org/doi/10.1021/acs.inorgchem.6b02834

UR - http://www.scopus.com/inward/record.url?scp=85018456045&partnerID=8YFLogxK

U2 - 10.1021/acs.inorgchem.6b02834

DO - 10.1021/acs.inorgchem.6b02834

M3 - Article

SN - 1520-510X

VL - 56

SP - 4840

EP - 4845

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 9

ER -

Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H

Abstract

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