Location of deuteron sites in the proton conducting perovskite BaZr0.50In0.50O3-y

被引：62

作者：

Ahmed, Istaq ^{[1
]}

Knee, Christopher S. ^{[2
]}

Karlsson, Maths ^{[2
]}

Eriksson, S. -G. ^{[3
]}

Henry, Paul F. ^{[4
]}

Matic, Aleksandar ^{[2
]}

Engberg, Dennis ^{[2
]}

Borjesson, Lars ^{[2
]}

机构：

[1] Univ Gothenburg, Dept Chem, SE-41296 Gothenburg, Sweden

[2] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[3] Chalmers Univ Technol, Dept Environm Inorgan Chem, SE-41296 Gothenburg, Sweden

[4] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2008年 / 450卷 / 1-2期

关键词：

hydrogen absorbing materials; neutron diffraction; solid state reactions; inelastic light scattering;

D O I：

10.1016/j.jallcom.2006.11.154

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：103 / 110

页数：8

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