Data sets for "Titanium phosphate glasses: Beyond tetrahedral network structures"
Data sets used to prepare Figures 5, 7-11, 13 and S4-S7 in the Journal of Chemical Physics article entitled "Titanium phosphate glasses: Beyond tetrahedral network structures." The data sets describe the structure of glasses in the TiO2-P2O5 system as (i) measured using neutron and high-energy x-ray diffraction, Raman scattering and 31P solid-state nuclear magnetic resonance spectroscopy and (ii) simulated using ab initio molecular dynamics (AIMD). They also give the predictions of an analytical model for the glass structure and a comparison of these predictions with the results obtained from the diffraction and AIMD results.
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2025.
Data sets for "Titanium phosphate glasses: Beyond tetrahedral network structures".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01590.
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Data
Fig5_Sofq_v6.agr
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Figure 5 shows the neutron and x-ray total structure factors for the (TiO2)_x(P2O5)_{1-x} glasses from both experiment and the ab initio molecular dynamics simulations.
Fig7_Dofr_ND_no_Ti-Ti_v4.agr
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Figure 7 shows the fitted D'_N(r) functions for the (TiO2)_x(P2O5)_{1-x} glasses.
Fig8_Dofr_XRD_no_Ti-Ti_v3.agr
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Figure 8 shows the fitted D'_X(r) functions for the (TiO2)_x(P2O5)_{1-x} glasses.
Fig9_model … DFT_PO_TiO_v7.agr
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Figure 9 shows the Ti-O and P-O structural motifs found for the (TiO2)_x(P2O5)_{1-x} glasses.
Fig10_Raman_v4.agr
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Figure 10 shows the unpolarized Raman spectra for the (TiO2)_x(P2O5)_{1-x} glasses normalized to give a constant peak area.
Fig11_gofr_AIMD_v4.agr
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Figure 11 shows the partial pair-distribution functions g_{ab}(r) obtained from the AIMD simulations.
Fig13_model … DFT_no_P2_v2.agr
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Figure 13 shows the the oxygen atom speciation, as expressed by the fractions f_{O(II)}, f_{O(III)}, f_{PO(II)P}, f_{PO(II)Ti}, f_{TiO(II)Ti}, f_{PO(III)2Ti} and f_{TiO(III)2Ti}, found from (a) the analytical model and (b) the AIMD simulations.
FigS4_31P_NMR_wideline_v3.agr
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Figure S4 shows the ^{31}P static NMR spectra measured at 11.7 T for the (TiO2)_x(P2O5)_{1-x} glasses.
FigS5_31P_MAS_NMR_v6.agr
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Figure S5 shows the ^{31}P MAS NMR spectra measured at 11.7 T for the (TiO2)_x(P2O5)_{1-x} glasses.
FigS6_partial_Sofq_0p75_v1.agr
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Figure S6 compares the simulated neutron and x-ray structure factors for the x = 0.750 glass and their contributions from the weighted partial structure factors.
FigS7_Dofr … expt_vs_AIMD_v2.agr
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Figure S7 compares the measured and simulated D'_N(r) functions for the x = 0.750 glass. The simulated D_N(r) function is also shown.
Contributors
University of Bath
Rights Holder
Coverage
Collection date(s):
From 21 February 2024 to 7 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 a 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
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
Bath–FAPESP São Paulo Researchers in International Collaboration (SPRINT) Award
2022/14232-0
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
National Council for Scientific and Technological Development (CNPq)
https://doi.org/10.13039/501100003593
Research productivity grant
310870/2020-8
Publication details
Publication date: 10 December 2025
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01590
URL for this record: https://researchdata.bath.ac.uk/1590
Related papers and books
Girón Lange, E., Youngman, R. E., Aitken, B. G., Ensuncho, L., Zeidler, A., Hufziger, K. T., Lee, S. H., Cuello, G. J., Eckert, H., and Salmon, P. S., 2025. Titanium phosphate glasses: Beyond tetrahedral network structures. The Journal of Chemical Physics, 163(24). Available from: https://doi.org/10.1063/5.0301521.
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
