Inorganic Chemistry

, volume 56 , issue 9 , pages 4840-4845

Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H.

Yoshihiro Goto ¹

Cedric Tassel ¹

Yasuto Noda ²

Olivier Hernandez ³

C. J. Pickard ^{4, 5}

Mark A Green ⁶

Hikari Sakaebe ⁷

Noboru Taguchi ⁷

Yoshiharu Uchimoto ⁸

Yoji Kobayashi ¹

Hiroshi KAGEYAMA ¹

Hide authors affiliations Show authors affiliations: 8 affiliations

Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan |

Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan |

Institut des Sciences Chimiques de Rennes, UMR CNRS 6226, Université de Rennes 1, Bâtiment 10B, Campus de Beaulieu, Rennes F-35042, France |

⁴

Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom |

⁵

Advanced Institute for Materials Research (AIMR), Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan |

⁶

School of Physical Sciences, University of Kent, Canterbury CT2 7NR, United Kingdom |

⁷

National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577, Japan |

⁸

Graduate School of Human and Environmental Studies, Kyoto University, Kyoto 606-8501, Japan |

Publication type: Journal Article

Publication date: 2017-04-11

American Chemical Society (ACS)

Inorganic Chemistry

scimago Q1

wos Q1

SJR: 0.958

CiteScore: 7.4

Impact factor: 4.7

ISSN: 00201669, 1520510X

DOI: 10.1021/acs.inorgchem.6b02834

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PubMed ID: 28398729

Inorganic Chemistry

Physical and Theoretical Chemistry

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.

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Goto Y. et al. Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H. // Inorganic Chemistry. 2017. Vol. 56. No. 9. pp. 4840-4845.

GOST all authors (up to 50) Copy

Goto Y., Tassel C., Noda Y., Hernandez O., Pickard C. J., Green M. A., Sakaebe H., Taguchi N., Uchimoto Y., Kobayashi Y., KAGEYAMA H. Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H. // Inorganic Chemistry. 2017. Vol. 56. No. 9. pp. 4840-4845.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1021/acs.inorgchem.6b02834

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

TI - Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H.

T2 - Inorganic Chemistry

AU - Goto, Yoshihiro

AU - Tassel, Cedric

AU - Noda, Yasuto

AU - Hernandez, Olivier

AU - Pickard, C. J.

AU - Green, Mark A

AU - Sakaebe, Hikari

AU - Taguchi, Noboru

AU - Uchimoto, Yoshiharu

AU - Kobayashi, Yoji

AU - KAGEYAMA, Hiroshi

PY - 2017

DA - 2017/04/11

PB - American Chemical Society (ACS)

SP - 4840-4845

IS - 9

VL - 56

PMID - 28398729

SN - 0020-1669

SN - 1520-510X

ER -

BibTex |

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BibTex (up to 50 authors) Copy

@article{2017_Goto,

author = {Yoshihiro Goto and Cedric Tassel and Yasuto Noda and Olivier Hernandez and C. J. Pickard and Mark A Green and Hikari Sakaebe and Noboru Taguchi and Yoshiharu Uchimoto and Yoji Kobayashi and Hiroshi KAGEYAMA},

title = {Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H.},

journal = {Inorganic Chemistry},

year = {2017},

volume = {56},

publisher = {American Chemical Society (ACS)},

month = {apr},

url = {https://doi.org/10.1021/acs.inorgchem.6b02834},

number = {9},

pages = {4840--4845},

doi = {10.1021/acs.inorgchem.6b02834}

}

MLA

Cite this

MLA Copy

Goto, Yoshihiro, et al. “Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H..” Inorganic Chemistry, vol. 56, no. 9, Apr. 2017, pp. 4840-4845. https://doi.org/10.1021/acs.inorgchem.6b02834.

Publisher

American Chemical Society (ACS)

Journal

Inorganic Chemistry

scimago Q1

wos Q1

SJR

0.958

CiteScore

7.4

Impact factor

4.7

ISSN

00201669 (Print)

1520510X (Electronic)

Profiles

Hiroshi Kageyama