figshare
Browse

Supporting Data for “Revealed Preferential Short-Range Anion Ordering in Disordered RbM2O5F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides”

Download (110.04 MB)
dataset
posted on 2025-03-12, 18:46 authored by Ouail ZakaryOuail Zakary, Monique Body, Vincent Sarou-Kanian, Thibault Charpentier, Christophe Legein

This repository contains datasets from DFT calculations performed to optimize the short-range structures of RbM2O5F (M = Nb, Ta) and to compute their NMR parameters.

History

Usage metrics

    Categories

    Keywords

    PyrochloresPreferential Anion OrderingMultinuclear High-Field Solid-State NMRStructural ModelingFirst Principle Calculations

    Licence

    CC BY 4.0

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC