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Unravelling the crystal structure of Nd5.8WO12-delta and Nd5.7W0.75Mo0.25O12-delta mixed ionic electronic conductors

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Unravelling the crystal structure of Nd5.8WO12-delta and Nd5.7W0.75Mo0.25O12-delta mixed ionic electronic conductors

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dc.contributor.author Scherb, Tobias es_ES
dc.contributor.author Fantin, A. es_ES
dc.contributor.author Checchia, S. es_ES
dc.contributor.author Stephan- Scherb, C. es_ES
dc.contributor.author Escolástico Rozalén, Sonia es_ES
dc.contributor.author Franz, Alexandra es_ES
dc.contributor.author Seeger, Janka es_ES
dc.contributor.author Meulenberg, Wilhelm A. es_ES
dc.contributor.author d Acapito, Francesco es_ES
dc.contributor.author Serra Alfaro, José Manuel es_ES
dc.date.accessioned 2021-04-29T03:31:53Z
dc.date.available 2021-04-29T03:31:53Z
dc.date.issued 2020-12-01 es_ES
dc.identifier.issn 0021-8898 es_ES
dc.identifier.uri http://hdl.handle.net/10251/165762
dc.description.abstract [EN] Mixed ionic electronic conducting ceramics Nd6-yWO12-d (d is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost-efficient candidate materials for gas separation,catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6-yWO12-d, the ionic/electronic transport mechanism in Nd6-yWO12-d is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12-d and molybdenum-substituted Nd5.7W0.75Mo0.25O12-d prepared by the citrate complexation route. High-resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12-d and Nd5.7W0.75Mo0.25O12-d. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit-cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6-yWO12-d. X-ray absorption spectroscopy as a function of partial pressure pO2 in the near-edge regions excludes oxidation state changes of Nd (Nd3+) and W(W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo-substituted Nd6-yWO12-d is therefore explained by the higher Mo reducibility and the creation of additional disordered ¿ oxygen vacancies. es_ES
dc.description.sponsorship The Paul Scherrer Institute (PSI), the European Synchrotron Radiation Facility (ESRF) and the Helmholtz-Zentrum Berlin (HZB) are acknowledged for the allocation of beamtime, and the responsible beamline scientists are thanked for their support during the experiments. Christiane Forster and Claudia Leistner are thanked for EPMA sample preparation and for support in performing heat treatments, TG and XRD measurements. Open access funding enabled and organized by Projekt DEAL. es_ES
dc.language Inglés es_ES
dc.publisher International Union of Crystallography es_ES
dc.relation.ispartof Journal of Applied Crystallography es_ES
dc.rights Reconocimiento (by) es_ES
dc.subject Powder diffraction es_ES
dc.subject Mixed conductors es_ES
dc.subject X-ray absorption spectroscopy (XAS) es_ES
dc.subject Nd6-yWO12-delta es_ES
dc.title Unravelling the crystal structure of Nd5.8WO12-delta and Nd5.7W0.75Mo0.25O12-delta mixed ionic electronic conductors es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1107/S1600576720012698 es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Scherb, T.; Fantin, A.; Checchia, S.; Stephan- Scherb, C.; Escolástico Rozalén, S.; Franz, A.; Seeger, J.... (2020). Unravelling the crystal structure of Nd5.8WO12-delta and Nd5.7W0.75Mo0.25O12-delta mixed ionic electronic conductors. Journal of Applied Crystallography. 53(6):1471-1483. https://doi.org/10.1107/S1600576720012698 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1107/S1600576720012698 es_ES
dc.description.upvformatpinicio 1471 es_ES
dc.description.upvformatpfin 1483 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 53 es_ES
dc.description.issue 6 es_ES
dc.identifier.pmid 33304224 es_ES
dc.identifier.pmcid PMC7710492 es_ES
dc.relation.pasarela S\430618 es_ES
dc.contributor.funder Projekt DEAL es_ES
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