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
image/jpeg (1MB)
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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
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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
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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
