Data sets for "Transition from a phosphate to niobate network structure in vitreous Nb2O5-NaPO3"
Data sets used to prepare Figures 1-6, 8-13 and S1-S4 in the Journal of Chemical Physics article entitled "Transition from a phosphate to niobate network structure in vitreous Nb2O5-NaPO3." The data sets describe the structure of the model crystalline compounds NbOPO4 and NaNbO3 and the structure of glasses in the Nb2O5-NaPO3 pseudo-binary system as measured using neutron and high-energy x-ray diffraction. They also give the predictions of an analytical model for the glass structure and a comparison of these predictions with the results obtained from nuclear magnetic resonance (NMR) spectroscopy and x-ray photoelectron spectroscopy (XPS).
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2025.
Data sets for "Transition from a phosphate to niobate network structure in vitreous Nb2O5-NaPO3".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01565.
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Data
Fig1a_Density_vs_x_v3.agr
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Figure 1a shows the composition dependence of the mass density for (Nb2O5)_x (NaPO3)_{1-x} glasses.
Fig1b_Tg_vs_x_v5.agr
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Figure 1b shows the composition dependence of the glass transition temperature for (Nb2O5)_x (NaPO3)_{1-x} glasses.
Fig2_Sofq_crystals.agr
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Figure 2 shows the measured neutron and x-ray S(k) functions for crystalline NbOPO4 and NaNbO3.
Fig3_NbOPO4_Dofr.agr
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Figure 3 shows the fitted D'_N and D'_X functions for crystalline NbOPO4.
Fig4a_NaNbO3_Pbcm_Dofr_v3.agr
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Figure 4a shows the fitted D'_N(r) and D'_X(r) functions for crystalline NaNbO3 assuming the Pbcm space group.
Fig4b_NaNbO3_P21ma_Dofr_v2.agr
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Figure 4b shows the fitted D'_N(r) and D'_X(r) functions for crystalline NaNbO3 assuming the P21ma space group.
Fig5_Sofq_glass.agr
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Figure 5 shows the measured neutron and x-ray S(k) functions for the (Nb2O5)_x(NaPO3)_{1-x} glasses.
Fig6a_x2p5_Dofr_v2.agr
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Figure 6a shows the fitted D'_N(r) and D'_X(r) functions for the x = 0.025 glass.
Fig6b_x10_Dofr_v3.agr
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Figure 6b shows the fitted D'_N(r) and D'_X(r) functions for the x = 0.10 glass.
Fig6c_x20_Dofr_v3.agr
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Figure 6c shows the fitted D'_N(r) and D'_X(r) functions for the x = 0.20 glass.
Fig6d_x40_Dofr_v2.agr
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Figure 6c shows the fitted D'_N(r) and D'_X(r) functions for the x = 0.40 glass.
Fig9_NBO_per_P_vs_x_v5.agr
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Figure 9 shows the composition dependence of the ratio N_{NBO}/N_P.
Fig10_PONb_per_P_vs_x_v6.agr
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Figure 10 shows the composition dependence of the ratio N_{PONb}/N_P.
Fig11_POP_per_P_vs_x_v7.agr
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Figure 11 shows the composition dependence of the ratio N_{POP}/N_P.
Fig12_fNbONb_vs_x_v6.agr
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Figure 12 shows the composition dependence of the fraction f_{NbONb}.
Fig13_Mosner_data_vs_x_v3.agr
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Figure 13 shows the composition dependence of the (a) mass density, (b) glass transition temperature, and (c) dissolution rate (DR) found in the work of Mosner et al. for the (Nb2O5)_x(Na2O)_{0.4}(P2O5)_{0.6-x} glass series. In (b) and (c), the curves show the results from model I for kappa = 2.75.
FigS1a_Vm_vs_x.agr
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Figure S1a shows the composition dependence of the molar volume per atom from the present work, Flambard et al. and Mosner et al.
FigS1b_Vm_per_O_vs_x.agr
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Figure S1b shows the composition dependence of the molar volume per oxygen atom from the present work, Flambard et al. and Mosner et al.
FigS2_NBO_per_Nb_v2.agr
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Figure S2 shows the composition dependence of the additional mean charge -q required for a [NbO_(6/2)]^- unit to ensure overall charge neutrality.
FigS3_model … Mosner_vs_x_v5.agr
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Figure S3 shows the composition dependence of the model parameters N_{NBO}/N_P, N_{POP}/N_P, N_{PONb}/N_P and f_NBONb} for (Nb2O5)_x(Na2O)_{0.4}(P2O5)_{0.6-x} glasses.
FigS4_Mosner_data_vs_x_v4.agr
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Figure S4 shows the composition dependence of the (a) mass density, (b) glass transition temperature, and (c) dissolution rate (DR) found in the work of Mosner et al. for the (Nb2O5)_x(Na2O)_{0.4}(P2O5)_{0.6-x} glass series. In (b) and (c), the curves show the effect on model I of changing the paramater kappa from 2.75 to 4.
Fig8_probability … vs_x_v4.agr
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Figure 8 shows the composition dependence of the probabilities P_{POP}, P_{NbONb} and P_{PONb} of finding a bridging oxygen atom in a P-O-P, Nb-O-Nb or P-O-Nb connection, respectively, for an Nb-O coordination number of 6.
Contributors
University of Bath
Rights Holder
Coverage
Collection date(s):
From 13 June 2023 to 19 August 2025
Documentation
Data collection method:
The data sets were collected using the methods described in the published paper.
Data processing and preparation activities:
The data sets were analysed using the methods described in the published paper.
Technical details and requirements:
The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.
Additional information:
The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots.
Funders
São Paulo Research Foundation (FAPESP)
https://doi.org/10.13039/501100001807
Bath–FAPESP São Paulo Researchers in International Collaboration (SPRINT) Award
2022/14232-0
Horizon Europe Marie Skłodowska-Curie Actions
https://doi.org/10.13039/100018694
InnovaXN – Doctoral programme for innovators with X-rays and neutrons
847439
InnovaXN – Doctoral programme for innovators with X-rays and neutrons
CM00003814
São Paulo Research Foundation (FAPESP)
https://doi.org/10.13039/501100001807
Center for Research, Teaching, and Innovation in Glass
2013/07793-6
São Paulo Research Foundation (FAPESP)
https://doi.org/10.13039/501100001807
Doctoral research fellowship
2022/01937-5
São Paulo Research Foundation (FAPESP)
https://doi.org/10.13039/501100001807
Post-doctoral research fellowship
2019/26399-3
National Council for Scientific and Technological Development (CNPq)
https://doi.org/10.13039/501100003593
Research productivity grant
310870/2020-8
Publication details
Publication date: 3 October 2025
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01565
URL for this record: https://researchdata.bath.ac.uk/1565
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Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Philip Salmon
Faculty of Science
Physics
Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
