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Enhanced Magnetic Interaction by Face-Shared Hydride Anions in 6H-BaCrO2H

  • Kentaro Higashi
    Kentaro Higashi
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Masayuki Ochi
    Masayuki Ochi
    Department of Physics, Osaka University, Machikaneyama-cho, Toyonaka, Osaka 560-0043, Japan
  • Yusuke Nambu
    Yusuke Nambu
    Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
    FOREST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan
    Japan Organization for Advanced Studies, Tohoku University, Sendai 980-8577, Japan
    More by Yusuke Nambu
  • Takafumi Yamamoto
    Takafumi Yamamoto
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Taito Murakami
    Taito Murakami
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Naoya Yamashina
    Naoya Yamashina
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Cédric Tassel
    Cédric Tassel
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Yuki Matsumoto
    Yuki Matsumoto
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Hiroshi Takatsu
    Hiroshi Takatsu
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
  • Craig M. Brown
    Craig M. Brown
    Center for Neutron Research, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899, United States
  • , and 
  • Hiroshi Kageyama*
    Hiroshi Kageyama
    Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
    *Email: [email protected]
Cite this: Inorg. Chem. 2021, 60, 16, 11957–11963
Publication Date (Web):July 26, 2021
https://doi.org/10.1021/acs.inorgchem.1c00992
Copyright © 2021 American Chemical Society

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    Abstract

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    Studies on magnetic oxyhydrides have been almost limited to perovskite-based lattices with corner-sharing octahedra with a M–H–M (M: transition metal) angle of θ ∼ 180°. Using a high-pressure method, we prepared BaCrO2H with a 6H-type hexagonal perovskite structure with corner- and face-sharing octahedra, offering a unique opportunity to investigate magnetic interactions based on a θ ∼ 90° case. Neutron diffraction for BaCrO2H revealed an antiferromagnetic (AFM) order at TN ∼ 375 K, which is higher than ∼240 K in BaCrO3–xFx. The relatively high TN of BaCrO2H can be explained by the preferred occupancy of H at the face-sharing site that provides AFM superexchange in addition to AFM direct exchange interactions. First-principles calculations on BaCrO2H in comparison with BaCrO2F and BaMnO3 further reveal that the direct Cr–Cr interaction is significantly enhanced by shortening the Cr–Cr distance due to the covalent nature of H. This study provides a useful strategy for the extensive control of magnetic interactions by exploiting the difference in the covalency of multiple anions.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.inorgchem.1c00992.

    • Additional information on results of X-ray diffraction (XRD) and magnetic susceptibility for BaCrO2H, and synchrotron X-ray diffraction (SXRD) for BaCrO3–xFx (PDF)

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    CCDC 2011971 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, or by emailing [email protected], or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033.

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    Cited By

    This article is cited by 8 publications.

    1. Zefeng Wei, Hiroki Ubukata, Chengchao Zhong, Cédric Tassel, Hiroshi Kageyama. Pressure-Induced Anion Order–Disorder Transition in Layered Perovskite Sr2LiHOCl2. Inorganic Chemistry 2023, 62 (20) , 7993-8000. https://doi.org/10.1021/acs.inorgchem.3c00909
    2. Sophia L. Wandelt, Ayla Karnas, Alexander Mutschke, Nathalie Kunkel, Clemens Ritter, Wolfgang Schnick. Strontium Nitridoborate Hydride Sr2BN2H Verified by Single-Crystal X-ray and Neutron Powder Diffraction. Inorganic Chemistry 2022, 61 (32) , 12685-12691. https://doi.org/10.1021/acs.inorgchem.2c01688
    3. Shenghan Gao, Cédric Tassel, Susumu Fujii, Hiroki Ubukata, Tong Zhu, Datong Zhang, Thibault Broux, Takashi Saito, Chengchao Zhong, Emre Yoruk, Kentaro Yamamoto, Akihide Kuwabara, Yoshiharu Uchimoto, Hiroshi Kageyama. Na3H(ZnH4) Antiperovskite: A Large Octahedral Distortion with an Off-Centering Hydride Anion Coupled to Molecular Hydride. Chemistry of Materials 2022, 34 (15) , 6815-6823. https://doi.org/10.1021/acs.chemmater.2c00958
    4. Xinglu Zhu, Yifei Zhao, Shuai Zhang, Junkun Wu, Dong Shao, Enhai Song, Qinyuan Zhang, Congling Yin, Shi Ye. Isolated-Mn2+-like Luminescent Behavior in CsMnF3 Caused by Competing Magnetic Interactions at Cryogenic Temperature. The Journal of Physical Chemistry C 2021, 125 (50) , 27800-27809. https://doi.org/10.1021/acs.jpcc.1c08536
    5. Tong Zhu, Daichi Kato, Shenghan Gao, Hiroshi Kageyama. Mixed anion materials. 2023, 431-448. https://doi.org/10.1016/B978-0-12-823144-9.00129-1
    6. Alexander Mutschke, Annika Schulz, Marko Bertmer, Clemens Ritter, Antti J. Karttunen, Gregor Kieslich, Nathalie Kunkel. Expanding the hydride chemistry: antiperovskites A 3 MO 4 H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides. Chemical Science 2022, 13 (26) , 7773-7779. https://doi.org/10.1039/D2SC01861F
    7. Keisuke Kageyama, Yang Yang, Toki Kageyama, Kantaro Murayama, Kazuki Shitara, Takashi Saito, Hiroki Ubukata, Cédric Tassel, Akihide Kuwabara, Hiroshi Kageyama. Kinetic Control of Anion Stoichiometry in Hexagonal BaTiO3. Inorganics 2022, 10 (6) , 73. https://doi.org/10.3390/inorganics10060073
    8. P. Puphal, V. Pomjakushin, R. A. Ortiz, S. Hammoud, M. Isobe, B. Keimer, M. Hepting. Investigation of Hydrogen Incorporations in Bulk Infinite-Layer Nickelates. Frontiers in Physics 2022, 10 https://doi.org/10.3389/fphy.2022.842578

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