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

Kentaro Higashi, Masayuki Ochi, Yusuke Nambu, Takafumi Yamamoto, Taito Murakami, Naoya Yamashina, Cédric Tassel, Yuki Matsumoto, Hiroshi Takatsu, Craig M. Brown, Hiroshi Kageyama

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)11957-11963
Number of pages7
JournalInorganic chemistry
Volume60
Issue number16
DOIs
Publication statusPublished - 2021 Aug 16

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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