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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



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


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 BaVO3-xHx(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 BaVO3-xH0.3, H- anions are located selectively at the face-shared sites, as supported by DFT calculations, while BaVO2.1H0.3 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 BaVO2.1H0.9 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.
Chemistry of Materials


transition metal oxyhydride, antiferromagnet, neutron scattering, crystal structure


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<sub>3-x</sub>H<sub>x</sub> (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], (Accessed June 25, 2024)


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Created March 12, 2018, Updated October 12, 2021