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Bork, Nicolai Christian
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article
The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy
Abstract
<p>A combined density functional theory and Fourier transform infrared spectroscopy study of the structure and specific site preference of protons and hydrides in the pyrochlore Sm<sub>1.92</sub>Ca<sub>0.08</sub>Sn<sub>2</sub>O<sub>7</sub>-δ is presented. Two protonic sites of particular high stability are identified, both located on O(1) oxygen atoms closely associated with a Ca dopant. Further, the unexpected presence of H<sub>o</sub> hydride defects in undoped, oxygen deficient Sm<sub>2</sub>Sn<sub>2</sub>O<sub>7</sub> is reported. Finally, the stretching frequencies and relative intensities for these and other sites are calculated. The main features of the Fourier transform infrared spectra are hereby resolved.</p>