Data sets for "Mapping the structural trends in zinc aluminosilicate glasses"
Data sets used to prepare Figures 2-24 and S1-S8 in the Journal of Chemical Physics article entitled "Mapping the structural trends in zinc aluminosilicate glasses." The data sets refer to the measured and modelled structure of zinc aluminosilicate glasses over a wide range of material compositions. The experimental work employed neutron diffraction, high energy x-ray diffraction and 27Al magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. The results show that the coordination environment of zinc is not invariant as previously supposed but changes in a systematic way with the aluminosilicate glass composition. Zinc is an important additive in many commercial and bioactive glasses.
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2023.
Data sets for "Mapping the structural trends in zinc aluminosilicate glasses".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01200.
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Data
Fig5_27Al_NMR.agr
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Figure 5 shows the measured ^{27}Al MAS NMR spectra for several of the ZnAS glasses.
Fig6_Sofk_ND_50molpc_SiO2.agr
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Figure 6 shows the measured S_N(k) functions for the ZnAS glasses with 50 mol% silica.
Fig7_Sofk_XRD_50molpc_SiO2_v3.agr
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Figure 7 shows the measured S_X(k) functions for the ZnAS glasses with 50 mol% silica.
Fig8_Sofk_ND_tecto.agr
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Figure 8 shows the measured S_N(k) functions for the ZnAS glasses along the tectosilicate tie-line.
Fig9_Dofr_ND … SiO2_part1_v2.agr
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Figure 9 shows the fitted D'_N(r) functions for the lower alumina content ZnAS glasses with 50 mol% silica.
Fig10_Dofr … SiO2_part2_v2.agr
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Figure 10 shows the fitted D'_N(r) functions for the higher alumina content ZnAS glasses with 50 mol% silica.
Fig11_Dofr … SiO2_part1_v3.agr
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Figure 11 shows the fitted D'_X(r) functions for the lower alumina content ZnAS glasses with 50 mol% silica.
Fig12_Dofr … SiO2_part2_v2.agr
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Figure 12 shows the fitted D'_X(r) functions for the higher alumina content ZnAS glasses with 50 mol% silica.
FigS1_Sofk_ND_60molpc_SiO2.agr
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Figure S1 shows the measured S_N(k) functions for the ZnAS glasses with 60 mol% silica.
FigS2_Sofk_ND_70molpc_SiO2.agr
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Figure S2 shows the measured S_N(k) functions for the ZnAS glasses with either 65 or 70 mol% silica.
FigS3_Sofk_XRD_60molpc_v2.agr
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Figure S3 shows the measured S_X(k) functions for the ZnAS glasses with 60 mol% silica.
FigS4_Sofk … 65-70molpc_SiO2_v2.agr
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Figure S4 shows the measured S_X(k) functions for the ZnAS glasses with either 65 or 70 mol% silica.
FigS5_Dofr_ND_60molpc_SiO2.agr
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Figure S5 shows the fitted D'_N(r) functions for the ZnAS glasses with 60 mol% silica.
FigS6_Dofr … 65-70_molpc_SiO2.agr
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Figure S6 shows the fitted D'_N(r) functions for the ZnAS glasses with either 65 or 70 mol% silica.
FigS7_Dofr … 60molpc_SiO2_v3.agr
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Figure S7 shows the fitted D'_X(r) functions for the ZnAS glasses with 60 mol% silica.
FigS8_Dofr … 65-70molpc_SiO2_v2.agr
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Figure S8 shows the fitted D'_X(r) functions for the ZnAS glasses with either 65 or 70 mol% silica.
Fig2_c-Zn2SiO4_Sofq_v5.agr
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Figure 2 shows the measured S_N(k) and S_X(k) functions for crystalline Zn_2SiO_4.
Fig3_c-Zn2SiO4_Dofr_v4.agr
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Figure 3 shows the fitted D'_N(r) and D'_X(r) functions for crystalline Zn_2SiO_4.
Fig4_29Si_NMR.agr
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Figure 4 shows the measured ^{29}Si MAS NMR spectrum for crystalline Zn_2SiO_4.
Fig13_AlIV … Q_vs_CFS_v3.agr
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Figure 13 shows the dependence of the parameters <f_{Al(IV)}>, p and Q on the cation field strength F_M of the M^+ or M^{2+} ions in aluminosilicate glasses.
Fig14_bond_distance_vs_R_v4.agr
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Figure 14 shows the dependence of the (a) Si-O, (b) Al-O and (c) Zn-O bond distances on the ratio R for glassy ZnAS.
Fig15_CN_vs_R_v4.agr
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Figure 15 shows the dependence of the (a) Al-O and (b) Zn-O coordination numbers on the ratio R for glassy ZnAS.
Fig16_bond … Al2O3_50molpc_v4.agr
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Figure 16 shows the dependence of the (a) Si-O, (b) Al-O and (c) Zn-O bond distances on the mol% of alumina along the tie-line with 50 mol% silica.
Fig17_bond … Al2O3_60molpc_v4.agr
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Figure 17 shows the dependence of the (a) Si-O, (b) Al-O and (c) Zn-O bond distances on the mol% of alumina along the tie-line with 60 mol% silica.
Fig18_CN_vs … 50molpc_v4.agr
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Figure 18 shows the dependence of the (a) Al-O and (b) Zn-O coordination numbers on the mol% of alumina along the tie-line with 50 mol% silica.
Fig19_CN_vs … 60molpc_v4.agr
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Figure 19 shows the dependence of the (a) Al-O and (b) Zn-O coordination numbers on the mol% of alumina along the tie-line with 60 mol% silica.
Fig20_bond … SiO2_tecto_v3.agr
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Figure 20 shows the dependence of the (a) Si-O, (b) Al-O and (c) Zn-O bond distances on the mol% of silica along the tectosilicate tie-line where R = 1.
Fig21_CN_vs_SiO2_tecto_v3.agr
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Figure 21 shows the dependence of the (a) Al-O and (b) Zn-O coordination numbers on the mol% of silica along the tectosilicate tie-line where R = 1.
Fig22_NBO_vs_R_v2.agr
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Figure 22 shows the R dependence of (a) f_{NBO} along the 50 mol% silica tie line, (b) f_{NBO} along the 60 mol% silica tie line, and (c) the ratio N_{NBO}/[N_{Mg} + N_{Al_(mcc)}].
Fig23_model_for_ZAS.agr
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Figure 23 shows the R dependence of f_[Zn_{m}], f_[Zn_{cc}] and N_{NBO}/N_{Zn} predicted by the GYZAS model for ZnAS glasses with p = 0.82.
Fig24_MO_gofr_ND.agr
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Figure 24 shows the nearest-neighbour M-O (M = Zn or Mg) partial pair-distribution function for MAS_25_50 and MAS_20_60 glasses.
Coverage
Collection date(s):
From 26 November 2018 to 24 June 2023
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.
Funders
Royal Society
https://doi.org/10.13039/501100000288
Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications
DH140152
Royal Society
https://doi.org/10.13039/501100000288
The chameleon-like properties of magnesium in commercial glass
RGF/EA/180060
Corning Inc.
Structural role of magnesium in glass and glass-ceramics
CM00002159/SA/01
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
EPSRC Centre for Doctoral Training in Condensed Matter Physics
EP/L015544/1
Diamond Light Source
https://doi.org/10.13039/100011889
Hot Science under Pressure
STU173
Science and Technology Facilities Council (STFC)
https://doi.org/10.13039/501100000271
Hot Science under Pressure
STU173
U.S. Department of Energy (DOE)
https://doi.org/10.13039/100000015
Grant
DE- AC02-06CH11357
European Commission (EC)
https://doi.org/10.13039/501100000780
Horizon 2020 Marie Sklodowska-Curie COFUND programme
847439
Corning Inc.
InnovaXN
CM00003814
Publication details
Publication date: 31 July 2023
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01200
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1200
Related papers and books
Mendes Da Silva, R., Zeidler, A., Mohammadi, H., Gammond, L. V. D., Girón Lange, E., Youngman, R. E., Aitken, B. G., Hannon, A. C., Benmore, C. J., Vaughan, G. B. M., and Salmon, P. S., 2023. Mapping the structural trends in zinc aluminosilicate glasses. The Journal of Chemical Physics, 159(6). Available from: https://doi.org/10.1063/5.0157790.
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
