科研之友
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摘要
The present study aims at clarifying the positions of hydrogen atoms in H2V3O8. Starting with the structure provided by Oka (J. Solid State Chem., 1990, 89, 372) a model was established using first-principles total energy calculations. Optimized structure data were obtained for two possible configurations within the orthorhombic symmetry representation of the V-O frame. The hydrogen atoms were located close to the oxygen atom labelled O(6) by Oka, in a water-like H-O-H moiety. The two different configurations are distinguished by either parallel or perpendicular orientation of the H-O-H plane with regards to the crystallographic b-axis. In addition, neutron diffraction measurements at 4 K and ambient temperature were performed. The hydrogen atom positions were found in proximity of O(6), in a similar arrangement as predicted theoretically. In particular, the structure obtained from the analysis of the 4 K data matches the model with H-O-H plane parallel to the b-axis.
- 出版日期2015
