# Data sets for "Structural model for amorphous aluminosilicates"

Data sets used to prepare Figures 1-17 in the Journal of Chemical Physics article entitled "Structural model for amorphous aluminosilicates." The data sets describe the structure of various aluminosilicate glasses.

Cite this dataset as:

Salmon, P.,
Zeidler, A.,
2022.
*Data sets for "Structural model for amorphous aluminosilicates".*
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01093.

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## Data

Fig1_ZAS_NMR_spectra_v3.agr

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Figure 1 shows the ^{27}Al MAS NMR spectra measured for the ZnAS glasses.

Fig2_MAS_NMR_spectra_v3.agr

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Figure 2 shows the ^{27}Al MAS NMR spectra measured for the MgAS glasses.

Fig3a_Model … gamma_1p0_v2.agr

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Figure 3a shows the predictions of the structural model for glassy (M_2O)_x(Al_2O_3)_y(SiO_2)_{1-x-y} or (MO)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 1.0.

Fig3b_Model … gamma_0p77_v2.agr

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Figure 3b shows the predictions of the structural model for glassy (M_2O)_x(Al_2O_3)_y(SiO_2)_{1-x-y} or (MO)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 0.77.

Fig4_f_Al4_vs_R_v6.agr

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Figure 4 shows the dependence of f_{Al(IV)} on R found from ^{27}Al MAS NMR experiments on M^+ or M^{2+} aluminosilicate glasses.

Fig5_gamma_and_Q_vs_CFS_v3.agr

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Figure 5 shows the dependence of <f_{Al(IV)}> as evaluated for R >= 1 and p = 2<f_{Al(IV)}>-1 on the field strength F_M of the M^+ or M^{2+} ions in aluminosilicate glasses.

Fig6_f_NBO_comparison.agr

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Figure 6 shows a comparison of the measured or simulated versus calculated values of f_{NBO} for KAS, NaAS, BaAS and CaAS glasses.

Fig7_fNBO_vs_R_v5.agr

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Figure 7 shows the dependence of f_{NBO} on the ratio R for different M^+ or M^{2+} aluminosilicate glasses.

Fig8_fNBO_per_ion_vs_R_v5.agr

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Figure 8 shows the dependence of N_{NBO}/N_{M + Al_(mcc)} on the ratio R for different M^+ or M^{2+} aluminosilicate glasses.

Fig9_29Si_NMR_v4.agr

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Figure 9 shows the dependence of N_{NBO}/N_{Si} on the ratio R for the NaAS glasses investigated by Maekawa et al. and Mysen et al.

Fig10_Qnav_vs_Qnav_v3.agr

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Comparison of the measured versus calculated values of N_{BO}/N_{Si}.

Fig11a_RE_Model … 1p0_v3.agr

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Figure 11a shows the predictions of model I for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 1.0.

Fig11b_RE_Model … 0p64_v4.agr

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Figure 11b shows the predictions of model I for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 0.64.

Fig12_f_Al4_vs_R_RE_v4.agr

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Figure 12 shows the dependence of f_{Al(IV)} on R found from ^{27}Al MAS NMR experiments on M^{3+} aluminosilicate glasses.

Fig13_RE_gamma … vs_CFS_v2.agr

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Figure 13 shows the dependence of <f_{Al(IV)}> as evaluated for R >= 1/3 on the field strength F_M of the M^{3+} ions in aluminosilicate glasses.

Fig14_RE_f … comparison_v3.agr

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Figure 14 shows a comparison of the measured versus calculated values of f_{NBO} for LaAS, YAS, LuAS and ScAS glasses.

Fig15_RE_fNBO_vs_R_v4.agr

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Figure 15 shows the dependence of f_{NBO} on the ratio R for different M^{3+} aluminosilicate glasses.

Fig16_RE_fNBO … ion_vs_R_v5.agr

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Figure 16 shows the dependence of N_{NBO}/N_{M + Al_(mcc)} on the ratio R for (a) LaAS, (b) YAS, (c) LuAs and (d) ScAS glasses.

Fig17a_RE_Model … 1p0_v1.agr

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Figure 17a shows the predictions of model II for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 1.0.

Fig17b_RE_Model … 0p82_v1.agr

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Figure 17b shows the predictions of model II for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 0.82.

## Coverage

Collection date(s):

From 1 January 2017 to 18 December 2021

## 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

Engineering and Physical Sciences Research Council

https://doi.org/10.13039/501100000266

EPSRC Centre for Doctoral Training in Condensed Matter Physics

EP/L015544/1

Royal Society

https://doi.org/10.13039/501100000288

Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications

DH140152

## Publication details

Publication date: 8 February 2022

by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01093

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1093

## Related papers and books

Gammond, L. V. D., Youngman, R. E., Zeidler, A., Aitken, B. G., and Salmon, P. S.,
2022.
Structural model for amorphous aluminosilicates.
*The Journal of Chemical Physics*, 156(6), 064503.
Available from: https://doi.org/10.1063/5.0079607.

## 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