Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-9477
Main Title: And yet it moves: a high-temperature neutron diffraction study of ion diffusion in the inverse perovskites BaLiX3 (X = F, H, D)
Author(s): Wiedemann, Dennis
Heppke, Eva Maria
Franz, Alexandra
Type: Article
Language Code: en
Abstract: Despite the interest in (anti‐)perovskites and diverse hydrides as hydride conductors and all‐solid‐state battery materials, little experimental evidence on anion diffusion in these compounds is available. Herein, we use neutron diffraction at high temperatures to discover pathways and estimate activation barriers of anion migration in mechanosynthesized powders of BaLiF3, BaLiH3, and BaLiD3. We critically assess the limitations of both current methods for deriving effective one‐particle potentials (i.e., via modelling of the probability‐density function and via maximum‐entropy reconstruction of the scatterer density). The suggested migration pathways run roughly along the edges of the LiX6 octahedra with activation energies of 0.45(3), ca. 0.41, and less than 1.44(3) eV in BaLiD3, BaLiH3, and BaLiF3, respectively. Not only is this the first determination of diffusion barriers in these hydrides but also the second study providing any comparative data on the two methods of derivation.
URI: https://depositonce.tu-berlin.de/handle/11303/10548
http://dx.doi.org/10.14279/depositonce-9477
Issue Date: 3-Dec-2019
Date Available: 23-Dec-2019
DDC Class: 548 Kristallografie
546 Anorganische Chemie
Subject(s): diffusion pathway
fluoride-hydride analogy
neutron diffraction
one-particle potential
perovskite phases
License: https://creativecommons.org/licenses/by/4.0/
Journal Title: European Journal of Inorganic Chemistry
Publisher: Wiley-VCH
Publisher Place: Weinheim
Volume: 2019
Issue: 48
Publisher DOI: 10.1002/ejic.201901232
Page Start: 5085
Page End: 5088
EISSN: 1099-0682
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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