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@ARTICLE{Tolman:202226,
author = {Tolman, Kevin R. and Ubic, Rick and Papac, Meagan and
Seymour, Kevin C. and McCormack, Scott J. and Kriven,
Waltraud M. and Kungl, Hans},
title = {{S}tructural effect of aliovalent {D}oping in lead
perovskites},
journal = {Journal of solid state chemistry},
volume = {225},
issn = {0022-4596},
address = {Orlando, Fla.},
publisher = {Academic Press},
reportid = {FZJ-2015-04515},
pages = {359 - 367},
year = {2015},
abstract = {Composition–structure relationships are needed for
various applications, including lattice-matching for
heteroepitaxy; however, a general model to predict lattice
constants in defective perovskites is not yet available
because the exact nature of A-site vacancies in perovskites
remains largely unknown. In this study, it has been shown
experimentally via Le Bail refinements of x-ray diffraction
data that such vacancies in (Pb1−3xLa2x□x)TiO3 and
(Pb1−3xLa2x□x)(Zr0.6Ti0.4)O3 have an effective size due
to both Coulombic repulsion of coordinating oxygen ions and
bond relaxation. For the first time, cell volume can be
predicted in this system from stoichiometry and published
ionic radii data alone to within $0.2\%$ accuracy within
View the MathML source0≤x≤13 compositional range and
$<0.3\%$ accuracy all the way to View the MathML sourcex=13.
The model may be applied to other perovskite systems and
eventually provide tailored properties (magnetic,
dielectric, and other) based on improved structure
predictions.},
cin = {IEK-9},
ddc = {540},
cid = {I:(DE-Juel1)IEK-9-20110218},
pnm = {131 - Electrochemical Storage (POF3-131)},
pid = {G:(DE-HGF)POF3-131},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000352828000052},
doi = {10.1016/j.jssc.2014.12.024},
url = {https://juser.fz-juelich.de/record/202226},
}