Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-7809
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dc.contributor.authorWiedemann, Dennis-
dc.contributor.authorMeutzner, Falk-
dc.contributor.authorFabelo, Oscar-
dc.contributor.authorGanschow, Steffen-
dc.date.accessioned2018-12-07T16:24:54Z-
dc.date.available2018-12-07T16:24:54Z-
dc.date.issued2018-
dc.identifier.issn2052-5192-
dc.identifier.urihttps://depositonce.tu-berlin.de//handle/11303/8680-
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-7809-
dc.description.abstractDoped 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.en
dc.language.isoenen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftenen
dc.subject.ddc530 Physiken
dc.subject.otherfluoro­perovskiteen
dc.subject.otherhigh-temperature neutron diffractionen
dc.subject.otherbond-valence energy landscapeen
dc.subject.othermaximum-entropy methodsen
dc.subject.othertopological analysisen
dc.titleThe inverse perovskite BaLiF3: single-crystal neutron diffraction and analyses of potential ion pathwaysen
dc.typeArticleen
tub.accessrights.dnbdomainen
tub.publisher.universityorinstitutionTechnische Universität Berlinen
dc.identifier.eissn2052-5206-
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.doi10.1107/S2052520618014579en
dcterms.bibliographicCitation.journaltitleActa Crystallographica Section B : Structural Science, Crystal Engineering and Materialsen
dcterms.bibliographicCitation.originalpublisherplaceOxford [u.a.]en
dcterms.bibliographicCitation.volume74en
dcterms.bibliographicCitation.pageend650en
dcterms.bibliographicCitation.pagestart643en
dcterms.bibliographicCitation.originalpublishernameInternational Union of Crystallography (IUCr) ; Wiley-Blackwellen
dcterms.bibliographicCitation.issue6en
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