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arXiv · 1405.3011

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
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Abstract

Compositionally tunable vanadium oxyhydrides Sr2VO4-xHx (x = 0 - 1) 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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Joonho Bang, Satoru Matsuishi, Haruhiro Hiraka, Fumika Fujisaki, Toshiya Otomo, Sachiko Maki, Jun-ichi Yamaura, Reiji Kumai, Youichi Murakami, Hideo Hosono. 2014-05-13. Hydrogen Ordering and New Polymorph of Layered Perovskite Oxyhydrides: Sr2VO4-xHx. https://doi.org/10.1021/ja502277r

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