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Bang J, Matsuishi S, Hiraka H, et al. Hydrogen ordering and new polymorph of layered perovskite oxyhydrides: Sr₂VO(4-x)H(x). J Am Chem Soc. 2014;136(20):7221-4doi: 10.1021/ja502277r.
Bang, J., Matsuishi, S., Hiraka, H., Fujisaki, F., Otomo, T., Maki, S., Yamaura, J., Kumai, R., Murakami, Y., & Hosono, H. (2014). Hydrogen ordering and new polymorph of layered perovskite oxyhydrides: Sr₂VO(4-x)H(x). Journal of the American Chemical Society, 136(20), 7221-4. https://doi.org/10.1021/ja502277r
Bang, Joonho, et al. "Hydrogen ordering and new polymorph of layered perovskite oxyhydrides: Sr₂VO(4-x)H(x)." Journal of the American Chemical Society vol. 136,20 (2014): 7221-4. doi: https://doi.org/10.1021/ja502277r
Bang J, Matsuishi S, Hiraka H, Fujisaki F, Otomo T, Maki S, Yamaura J, Kumai R, Murakami Y, Hosono H. Hydrogen ordering and new polymorph of layered perovskite oxyhydrides: Sr₂VO(4-x)H(x). J Am Chem Soc. 2014 May 21;136(20):7221-4. doi: 10.1021/ja502277r. Epub 2014 May 12. PMID: 24802944.
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J Am Chem Soc. 2014 May 21;136(20):7221-4. doi: 10.1021/ja502277r. Epub 2014 May 12.

Hydrogen ordering and new polymorph of layered perovskite oxyhydrides: Sr₂VO(4-x)H(x).

Journal of the American Chemical Society

Joonho Bang, Satoru Matsuishi, Haruhiro Hiraka, Fumika Fujisaki, Toshiya Otomo, Sachiko Maki, Jun-ichi Yamaura, Reiji Kumai, Youichi Murakami, Hideo Hosono

Affiliations

  1. Materials and Structures Laboratory, ‡Materials Research Center for Element Strategy, and ?Frontier Research Center, Tokyo Institute of Technology , Yokohama 226-8503, Japan.

PMID: 24802944 DOI: 10.1021/ja502277r

Abstract

Compositionally tunable vanadium oxyhydrides Sr2VO(4-x)H(x) (0 ≤ x ≤ 1.01) without considerable anion vacancy were synthesized by high-pressure solid-state reaction. The crystal structures and their properties were characterized by powder neutron diffraction, synchrotron X-ray diffraction, thermal desorption spectroscopy, and first-principles density functional theory (DFT) calculations. The hydrogen anions selectively replaced equatorial oxygen sites in the VO6 layers via statistical substitution of hydrogen in the low x region (x < 0.2). A new orthorhombic phase (Immm) with an almost entirely hydrogen-ordered structure formed from the K2NiF4-type tetragonal phase with x > 0.7. Based on the DFT calculations, the degree of oxygen/hydrogen anion ordering is strongly correlated with the bonding interaction between vanadium and the ligands.

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