ISIS Neutron and Muon Source Data Journal

Local and medium-range order in mechanochemically induced Nb2O5 phase transitions

Abstract: The functional performance of niobium pentoxide (Nb2O5) in applications such as catalysis and energy storage is closely linked to its polymorphism. Although the monoclinic (H-Nb2O5) phase is thermodinamically stable, mechanochemical milling drives phase transition to the metastable T and TT - phases, not present under conventional thermal synthesis. Mechanochemical milling generates a dynamic equillibrium between the T and TT-phases, but they cannot be distinguinshed via X-ray diffraction, where there is significant peak overlap. Thus, local strucuture methods are required to identify the strucutural composition and distinguish between these phases. Neutron diffraction and pair distribution functional (PDF) analysis can be employed to determine the local structure, probing the oxygen environment, and determine local and medium-range strucuture. Different milling times, from H-Nb2O5, T-Nb2O5 and amorphous will be investigated to resolve phase transition dynamics.

Principal Investigator: Dr Paulo Filho Marques de Oliveira
Local Contact: Dr Gabriel Perez
Local Contact: Dr Alex Hannon
Experimenter: Dr Adam Michalchuk
Experimenter: Miss Laura Liborio Lemos
Experimenter: Mr Ismael Pinheiro Lucas Xavier

DOI: 10.5286/ISIS.E.RB2610477

ISIS Experiment Number: RB2610477

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Paulo Filho Marques de Oliveira et al; (2026): Local and medium-range order in mechanochemically induced Nb2O5 phase transitions, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2610477

Data is released under the CC-BY-4.0 license.