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Main Title: The inverse perovskite BaLiF3: single-crystal neutron diffraction and analyses of potential ion pathways
Author(s): Wiedemann, Dennis
Meutzner, Falk
Fabelo, Oscar
Ganschow, Steffen
Type: Article
Language Code: en
Abstract: Doped barium lithium trifluoride has attracted attention as component for scintillators, luminescent materials and electrodes. With lithium and fluoride, it contains two possibly mobile species, which may account for its ionic conductivity. In this study, neutron diffraction on oxide-containing BaLiF3 single-crystals is performed at up to 636.2°C. Unfortunately, ion-migration pathways could not be mapped by modelling anharmonic ion displacement or by inspecting the scattering-length density that was reconstructed via maximum-entropy methods. However, analyses of the topology and bond-valence site energies derived from the high-temperature structure reveal that the anions can migrate roughly along the edges of the LiF6 coordination octahedra with an estimated migration barrier of ∼0.64 eV (if a vacancy permits), whereas the lithium ions are confined to their crystallographic positions. This finding is not only valid for the title compound but for ion migration in all perovskites with Goldschmidt tolerance factors near unity.
Issue Date: 2018
Date Available: 7-Dec-2018
DDC Class: 540 Chemie und zugeordnete Wissenschaften
530 Physik
Subject(s): fluoro­perovskite
high-temperature neutron diffraction
bond-valence energy landscape
maximum-entropy methods
topological analysis
Journal Title: Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials
Publisher: International Union of Crystallography (IUCr) ; Wiley-Blackwell
Publisher Place: Oxford [u.a.]
Volume: 74
Issue: 6
Publisher DOI: 10.1107/S2052520618014579
Page Start: 643
Page End: 650
EISSN: 2052-5206
ISSN: 2052-5192
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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