Data sets for "Structure of alkali magnesium, zinc, and calcium metasilicate glasses"
Data sets used to prepare Figures 5-14 in the Journal of Chemical Physics article entitled "Structure of alkali magnesium, zinc, and calcium metasilicate glasses." The data sets describe the structure of the metasilicate composition glasses (A2O)_x(XO)_{0.50-x}(SiO2)_{0.50}, with A = Na or K, X = Mg, Zn or Ca, and x = 0.25 or 0.33, as measured using neutron and high-energy x-ray diffraction and 25Mg solid-state nuclear magnetic resonance spectroscopy.
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2025.
Data sets for "Structure of alkali magnesium, zinc, and calcium metasilicate glasses".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01593.
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Data
Fig5_Sofq_Mg-silicates_v3.agr
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Figure 5 shows the measured neutron and x-ray S(k) functions for the sodium and potassium magnesium silicate glasses.
Fig6_Sofq_Zn-silicates_v2.jpg
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Figure 6 shows the measured neutron and x-ray S(k) functions for the sodium and potassium zinc silicate glasses.
Fig7_Sofq_Ca-silicates_v3.agr
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Figure 7 shows the measured x-ray S(k) functions for the sodium and potassium calcium silicate glasses.
Fig8_KMS-KXS_Lorch_Dofr_v2.jpg
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Figure 8 shows the D'_N(r) functions for the K-based magnesium and zinc silicate glasses obtained by the application of a Lorch modification function.
Fig9_Dofr_ND_A-Mg-SiO2_v2.agr
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Figure 9 shows the fitted D'_N(r) functions for the alkali magnesium silicate glasses.
Fig10_Dofr … A-Mg-SiO2_v2.agr
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Figure 10 shows the fitted D'_X(r) functions for the alkali magnesium silicate glasses.
Fig11_Dofr_ND_A-Zn-SiO2.agr
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Figure 11 shows the fitted D'_N(r) functions for the alkali zinc silicate glasses.
Fig12_Dofr_XRD_A-Zn-SiO2.agr
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Figure 12 shows the fitted D'_X(r) functions for the alkali zinc silicate glasses.
Fig13_Dofr_XRD_A-Ca-SiO2.agr
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Figure 13 shows the fitted D'_X(r) functions for the alkali calcium silicate glasses.
Fig14_MgO_CN … delta_25Mg_v4.agr
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Figure 14 shows the dependence of the mean isotropic chemical shift from ^{25}Mg MAS NMR experiments on the measured Mg-O coordination number.
Contributors
University of Bath
Rights Holder
Coverage
Collection date(s):
From 13 June 2023 to 31 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
Post-doctoral fellowship
2023/17069-5
São Paulo Research Foundation (FAPESP)
https://doi.org/10.13039/501100001807
Postdoctoral Fellowship (Henrik Bradtmüller)
2019/26399-3
National Council for Scientific and Technological Development (CNPq)
https://doi.org/10.13039/501100003593
Research productivity grant
312802/2023-4
National Council for Scientific and Technological Development (CNPq)
https://doi.org/10.13039/501100003593
Research productivity grant
310870/2020-8
Brazilian Center for Research in Energy and Materials
https://doi.org/10.13039/501100011874
Research productivity grant
309285/2025-9
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Physical Sciences Data-science Service
EP/S020357/1
Structural role of magnesium in glass and glass-ceramics
CM00002159/SA/01
Publication details
Publication date: 7 November 2025
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01593
URL for this record: https://researchdata.bath.ac.uk/1593
Related papers and books
Bradtmüller, H., Girón Lange, E., Zeidler, A., de Oliveira, Jr., M., Pena, R. B., Eckert, H., Mohammadi, H., Cuello, G. J., and Salmon, P. S., 2025. Structure of alkali magnesium, zinc, and calcium metasilicate glasses. The Journal of Chemical Physics, 163(20). Available from: https://doi.org/10.1063/5.0300986.
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
