Hydrogen ordering and new polymorph of layered perovskite oxyhydrides: Sr2VO4- xHx

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

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)


Compositionally tunable vanadium oxyhydrides Sr2VO 4-xHx (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.

Original languageEnglish
Pages (from-to)7221-7224
Number of pages4
JournalJournal of the American Chemical Society
Issue number20
Publication statusPublished - 2014 May 21
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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