Location of deuteron sites in the proton conducting perovskite BaZr 0.50In 0.50O 3− y

Abstract

High-resolution neutron powder diffraction data have been collected on deuterated and dried samples of the perovskite BaZr 0.5In 0.5O 2.75 at 5 K and room temperature, respectively. Inspection of Fourier nuclear density maps for the deuterated phase have allowed the deuteron position to be refined on a 12h (1/2, y, 0) crystallographic site, with y = 0.217(4) yielding a chemically reasonable O D distance of 0.92(2) Å. Evidence for anisotropy of the deuteron position is also found consistent with a 24k crystallographic site (0.56, 0.21, 0) indicative of displacements of the ion towards neighbouring oxygen ions. The presence of static oxygen disorder in both the dried and deuterated samples is apparent from the structural analyses. Raman spectra confirm short range deviations from cubic symmetry for both dried and hydrated samples.