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
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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
