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 and Short Scale.
In: Inorganics, 2024, 12 (3)
doi: 10.26083/tuprints-00027132
Artikel, Zweitveröffentlichung, Verlagsversion
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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: | Zweitveröffentlichung |
| Titel: | Investigation of O/N Ordering in Perovskite-Type Oxynitrides La₁₋ₓYₓTa(O,N)₃ on Long Range and Short Scale |
| Sprache: | Englisch |
| Publikationsjahr: | 14 Mai 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 18 März 2024 |
| Ort der Erstveröffentlichung: | Basel |
| Verlag: | MDPI |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Inorganics |
| Jahrgang/Volume einer Zeitschrift: | 12 |
| (Heft-)Nummer: | 3 |
| Kollation: | 18 Seiten |
| DOI: | 10.26083/tuprints-00027132 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/27132 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| 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 |
| ID-Nummer: | Artikel-ID: 90 |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-271325 |
| Zusätzliche Informationen: | This article belongs to the Section Inorganic Solid-State Chemistry |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie 600 Technik, Medizin, angewandte Wissenschaften > 660 Technische Chemie |
| 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 |
| Hinterlegungsdatum: | 14 Mai 2024 13:57 |
| Letzte Änderung: | 15 Mai 2024 08:10 |
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Verfügbare Versionen dieses Eintrags
- 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) [Gegenwärtig angezeigt]
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