Selective Hydride Occupation in BaVO3-xHx (0.3 less than or equal to}xless than or equal to}0.8) with Face- and Corner-Shared Octahedra

Published

March 13, 2018

Author(s)

Takafumi Yamamoto, Kazuki Shitara, Shunsaku Kitagawa, Akihide Kuwabara, Masahiro Kuroe, Kenji Ishida, Masayuki Ochi, Kazuhiko Kuroki, Kotaro Fujii, Masatomo Yashima, Craig Brown, Hiroshi Takatsu, Tassel Cedric, Hiroshi Kageyama

Abstract

A growing number of transition metal oxyhydrides have recently been reported, but they are all confined to perovskite-based structures with corner-shared octahedra. Using high pressure synthesis, we have obtained vanadium oxhydrides BaVO_3-xH_x(0.3less than or equal to}xless than or equal to}0.9) with a 6H-typed hexagonal layer structure consisting of face-shared as well as corner-shared octahedra. In BaVO_3-xH_0.3, H^- anions are located selectively at the face-shared sites, as supported by DFT calculations, while BaVO_2.1H_0.3 appears to suppress electron hopping along the c axis, making this material a quasi-two-dimensional metal characterized by anomalous temperature dependence and strong antiferromagnetic fluctuations. In contrast, the anion disordered BaVO_2.1H_0.9 in both hexagonal and cubic forms exhibits a semiconducting behavior. This study offers an opportunity to develop transition metal oxyhydrides having various polyhedral linkages, along with site preference of H/O anions, aimed at finding interesting phenomena.

Citation

Chemistry of Materials

Volume

30

Issue

5

Pub Type

Journals

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Keywords

transition metal oxyhydride, antiferromagnet, neutron scattering, crystal structure

Citation

Yamamoto, T. , Shitara, K. , Kitagawa, S. , Kuwabara, A. , Kuroe, M. , Ishida, K. , Ochi, M. , Kuroki, K. , Fujii, K. , Yashima, M. , Brown, C. , Takatsu, H. , Cedric, T. and Kageyama, H. (2018), Selective Hydride Occupation in BaVO_3-xH_x (0.3 {less than or equal to}x{less than or equal to}0.8) with Face- and Corner-Shared Octahedra, Chemistry of Materials, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=924259 (Accessed October 26, 2025)