Location of deuteron sites in the proton conducting perovskite BaZr0.50In0.50O3-y
Artikel i vetenskaplig tidskrift, 2008

High-resolution neutron powder diffraction data have been collected on deuterated and dried samples of the perovskite BaZr0.5In0.5O2.75 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) angstrom. 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.

Författare

Istaq Ahmed

Göteborgs universitet

Christopher Knee

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Maths Karlsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Sten Eriksson

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Paul F. Henry

Institut Laue-Langevin

Aleksandar Matic

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Dennis Engberg

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Lars Börjesson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Journal of Alloys and Compounds

0925-8388 (ISSN)

Vol. 450 103-110

Ämneskategorier

Oorganisk kemi

Övrig annan teknik

Annan materialteknik

Den kondenserade materiens fysik

DOI

10.1016/j.jallcom.2006.11.154