Barroso, Margarida ; Dai, Mian ; Bubeck, Cora ; Scavini, Marco ; Cuello, Gabriel J. ; Zhang, Hongbin ; Weidenkaff, Anke ; Widenmeyer, Marc (2024)
Investigation of O/N ordering in perovskite-type oxynitrides La1−xYxTa(O,N)3 on long-range & short scale.
In: Inorganics, 12 (3)
doi: 10.3390/inorganics12030090
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
Kurzbeschreibung (Abstract)
Oxynitrides such as LaTa(O,N)3 are attractive materials as photoelectrodes for photoelectrocatalytic solar water splitting. The potential anionic ordering in their perovskite-type structure has been shown to impact the materials’ properties. Given the importance attributed to it, the present study reports a detailed experimental analysis supported by simulations of the anionic ordering of La1−xYxTa(O,N)3. The influence of O/N and yttrium content on the anionic order was assessed. Neutron diffraction analysis was performed on four different nominal compositions—LaTaON2, LaTaO2N, La0.9Y0.1TaON2, and La0.9Y0.1TaO2N—at 10 K and 300 K to study potential long-range ordering. Neutron pair distribution function (PDF) analysis was performed on all samples at 10 K and on non-Y-substituted samples at 300 K to evaluate short-range ordering. There was no evidence of long-range O/N order in any of the compounds. In contrast, at a short range (1.5 Å ≤ r < 6 Å), a Pnma (a−b+a−) tilting pattern and local cis-ordering of the anions were seen. The latter faded rapidly, leaving the Pnma tilting pattern in a 6 Å ≤ r ≤ 11 Å range. At higher distances, the PDF analysis agreed with the Imma (a−b0a−) O/N disordered long-range structure. As the O/N content changed, not much difference in behavior was observed. Yttrium substitution introduced some disorder in the structure; nonetheless, it showed marginal influence on octahedral tilting and anionic ordering.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Barroso, Margarida ; Dai, Mian ; Bubeck, Cora ; Scavini, Marco ; Cuello, Gabriel J. ; Zhang, Hongbin ; Weidenkaff, Anke ; Widenmeyer, Marc |
| Art des Eintrags: | Bibliographie |
| Titel: | Investigation of O/N ordering in perovskite-type oxynitrides La1−xYxTa(O,N)3 on long-range & short scale |
| Sprache: | Englisch |
| Publikationsjahr: | 18 März 2024 |
| Ort: | Basel |
| Verlag: | MDPI |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Inorganics |
| Jahrgang/Volume einer Zeitschrift: | 12 |
| (Heft-)Nummer: | 3 |
| DOI: | 10.3390/inorganics12030090 |
| URL / URN: | https://www.mdpi.com/2304-6740/12/3/90/xml |
| Zugehörige Links: | |
| Kurzbeschreibung (Abstract): | Oxynitrides such as LaTa(O,N)3 are attractive materials as photoelectrodes for photoelectrocatalytic solar water splitting. The potential anionic ordering in their perovskite-type structure has been shown to impact the materials’ properties. Given the importance attributed to it, the present study reports a detailed experimental analysis supported by simulations of the anionic ordering of La1−xYxTa(O,N)3. The influence of O/N and yttrium content on the anionic order was assessed. Neutron diffraction analysis was performed on four different nominal compositions—LaTaON2, LaTaO2N, La0.9Y0.1TaON2, and La0.9Y0.1TaO2N—at 10 K and 300 K to study potential long-range ordering. Neutron pair distribution function (PDF) analysis was performed on all samples at 10 K and on non-Y-substituted samples at 300 K to evaluate short-range ordering. There was no evidence of long-range O/N order in any of the compounds. In contrast, at a short range (1.5 Å ≤ r < 6 Å), a Pnma (a−b+a−) tilting pattern and local cis-ordering of the anions were seen. The latter faded rapidly, leaving the Pnma tilting pattern in a 6 Å ≤ r ≤ 11 Å range. At higher distances, the PDF analysis agreed with the Imma (a−b0a−) O/N disordered long-range structure. As the O/N content changed, not much difference in behavior was observed. Yttrium substitution introduced some disorder in the structure; nonetheless, it showed marginal influence on octahedral tilting and anionic ordering. |
| Freie Schlagworte: | perovskites, oxynitrides, anionic ordering, neutron diffraction, pair distribution function, cluster expansion |
| Zusätzliche Informationen: | Artikel-ID: 90 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Theorie magnetischer Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Werkstofftechnik und Ressourcenmanagement DFG-Sonderforschungsbereiche (inkl. Transregio) DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 1548: FLAIR – Fermi Level Engineering Applied to Oxide Electroceramics |
| Hinterlegungsdatum: | 19 Mär 2024 07:39 |
| Letzte Änderung: | 14 Jun 2024 12:30 |
| PPN: | 516386840 |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
Verfügbare Versionen dieses Eintrags
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Investigation of O/N Ordering in Perovskite-Type Oxynitrides La₁₋ₓYₓTa(O,N)₃ on Long Range and Short Scale. (deposited 14 Mai 2024 13:57)
- Investigation of O/N ordering in perovskite-type oxynitrides La1−xYxTa(O,N)3 on long-range & short scale. (deposited 19 Mär 2024 07:39) [Gegenwärtig angezeigt]
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