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Investigation of O/N Ordering in Perovskite-Type Oxynitrides La₁₋ₓYₓTa(O,N)₃ on Long Range and Short Scale

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
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Item Type: Article
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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