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
Article, Secondary publication, Publisher's Version
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Item Type: | Article |
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Type of entry: | Secondary publication |
Title: | Investigation of O/N Ordering in Perovskite-Type Oxynitrides La₁₋ₓYₓTa(O,N)₃ on Long Range and Short Scale |
Language: | English |
Date: | 14 May 2024 |
Place of Publication: | Darmstadt |
Year of primary publication: | 18 March 2024 |
Place of primary publication: | Basel |
Publisher: | MDPI |
Journal or Publication Title: | Inorganics |
Volume of the journal: | 12 |
Issue Number: | 3 |
Collation: | 18 Seiten |
DOI: | 10.26083/tuprints-00027132 |
Corresponding Links: | |
Origin: | Secondary publication DeepGreen |
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. |
Uncontrolled Keywords: | perovskites, oxynitrides, anionic ordering, neutron diffraction, pair distribution function, cluster expansion |
Identification Number: | Artikel-ID: 90 |
Status: | Publisher's Version |
URN: | urn:nbn:de:tuda-tuprints-271325 |
Additional Information: | This article belongs to the Section Inorganic Solid-State Chemistry |
Classification DDC: | 500 Science and mathematics > 540 Chemistry 600 Technology, medicine, applied sciences > 660 Chemical engineering |
Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials 11 Department of Materials and Earth Sciences > Material Science > Materials and Resources |
Date Deposited: | 14 May 2024 13:57 |
Last Modified: | 20 Aug 2024 13:59 |
SWORD Depositor: | Deep Green |
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/27132 |
PPN: | 520784618 |
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