Hydrogen Ordering and New Polymorph of Layered Perovskite Oxyhydrides:   Sr2VO4-xHx
  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. 
Joonho Bang, Satoru Matsuishi, Haruhiro Hiraka, Fumika Fujisaki,   Toshiya Otomo, Sachiko Maki, Jun-ichi Yamaura, Reiji Kuma...
cond-mat.mtrl-sci cond-mat.str-el physics.chem-ph