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.

Subjects:
Chemical measurement
Chemical synthesis
Facility Development
Materials sciences
Tools, technologies and methods

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.

Export

[QR code for this page]

Data

Fig5_27Al_NMR.agr
text/plain (7MB)
Creative Commons: Attribution 4.0

Figure 5 shows the measured ^{27}Al MAS NMR spectra for several of the ZnAS glasses.

Fig6_Sofk_ND_50molpc_SiO2.agr
text/plain (154kB)
Creative Commons: Attribution 4.0

Figure 6 shows the measured S_N(k) functions for the ZnAS glasses with 50 mol% silica.

Fig7_Sofk_XRD_50molpc_SiO2_v3.agr
text/plain (344kB)
Creative Commons: Attribution 4.0

Figure 7 shows the measured S_X(k) functions for the ZnAS glasses with 50 mol% silica.

Fig8_Sofk_ND_tecto.agr
text/plain (107kB)
Creative Commons: Attribution 4.0

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
text/plain (389kB)
Creative Commons: Attribution 4.0

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
text/plain (292kB)
Creative Commons: Attribution 4.0

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
text/plain (1MB)
Creative Commons: Attribution 4.0

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
text/plain (302kB)
Creative Commons: Attribution 4.0

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
text/plain (116kB)
Creative Commons: Attribution 4.0

Figure S1 shows the measured S_N(k) functions for the ZnAS glasses with 60 mol% silica.

FigS2_Sofk_ND_70molpc_SiO2.agr
text/plain (93kB)
Creative Commons: Attribution 4.0

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
text/plain (229kB)
Creative Commons: Attribution 4.0

Figure S3 shows the measured S_X(k) functions for the ZnAS glasses with 60 mol% silica.

FigS4_Sofk … 65-70molpc_SiO2_v2.agr
text/plain (194kB)
Creative Commons: Attribution 4.0

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
text/plain (485kB)
Creative Commons: Attribution 4.0

Figure S5 shows the fitted D'_N(r) functions for the ZnAS glasses with 60 mol% silica.

FigS6_Dofr … 65-70_molpc_SiO2.agr
text/plain (389kB)
Creative Commons: Attribution 4.0

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
text/plain (1MB)
Creative Commons: Attribution 4.0

Figure S7 shows the fitted D'_X(r) functions for the ZnAS glasses with 60 mol% silica.

FigS8_Dofr … 65-70molpc_SiO2_v2.agr
text/plain (995kB)
Creative Commons: Attribution 4.0

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
text/plain (141kB)
Creative Commons: Attribution 4.0

Figure 2 shows the measured S_N(k) and S_X(k) functions for crystalline Zn_2SiO_4.

Fig3_c-Zn2SiO4_Dofr_v4.agr
text/plain (1MB)
Creative Commons: Attribution 4.0

Figure 3 shows the fitted D'_N(r) and D'_X(r) functions for crystalline Zn_2SiO_4.

Fig4_29Si_NMR.agr
text/plain (344kB)
Creative Commons: Attribution 4.0

Figure 4 shows the measured ^{29}Si MAS NMR spectrum for crystalline Zn_2SiO_4.

Fig13_AlIV … Q_vs_CFS_v3.agr
text/plain (27kB)
Creative Commons: Attribution 4.0

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
text/plain (69kB)
Creative Commons: Attribution 4.0

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
text/plain (43kB)
Creative Commons: Attribution 4.0

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
text/plain (86kB)
Creative Commons: Attribution 4.0

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
text/plain (82kB)
Creative Commons: Attribution 4.0

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
text/plain (62kB)
Creative Commons: Attribution 4.0

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
text/plain (57kB)
Creative Commons: Attribution 4.0

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
text/plain (47kB)
Creative Commons: Attribution 4.0

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
text/plain (32kB)
Creative Commons: Attribution 4.0

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
text/plain (75kB)
Creative Commons: Attribution 4.0

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
text/plain (19kB)
Creative Commons: Attribution 4.0

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
text/plain (53kB)
Creative Commons: Attribution 4.0

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.

Creators

Philip Salmon
University of Bath

Anita Zeidler
University of Bath

Contributors

Randall E Youngman
Work Package Leader
Corning

University of Bath
Rights Holder

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

Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications
DH140152

The chameleon-like properties of magnesium in commercial glass
RGF\EA\180060

Structural role of magnesium in glass and glass-ceramics
CM00002159/SA/01

Engineering and Physical Sciences Research Council
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

ISIS Facility Development Studentship (Lawrence Gammond)
STU173

Science and Technology Facilities Council
https://doi.org/10.13039/501100000271

ISIS Facility Development Studentship (Lawrence Gammond)
STU173

United States Department of Energy
https://doi.org/10.13039/100000015

Advanced Photon Source
DE-AC02-06CH11357

H2020 Marie Skłodowska-Curie Actions
https://doi.org/10.13039/100010665

InnovaXN – Doctoral programme for innovators with X-rays and neutrons
847439

InnovaXN – Doctoral programme for innovators with X-rays and neutrons
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

Departments:

Faculty of Science
Physics

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology