Data sets for "Structure of crystalline and amorphous materials in the NASICON system Na_{1+x}Al_xGe_{2-x}(PO_4)_3"

Data sets used to prepare Figures 5-23 and Figures S1-S2 in the Journal of Chemical Physics article entitled "Structure of crystalline and amorphous materials in the NASICON system Na_{1+x}Al_xGe_{2-x}(PO_4)_3 ." The data sets refer to the measured structure of these materials for the compositions x = 0, 0.4 and 0.8. NASICON is an acronym for sodium (Na) super-ionic conductor.

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Cite this dataset as:
Salmon, P., Zeidler, A., 2021. Data sets for "Structure of crystalline and amorphous materials in the NASICON system Na_{1+x}Al_xGe_{2-x}(PO_4)_3". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00980.

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Data

Fig6.ogg
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Figure 6 shows the ^(31)P{^(23)Na} REAPDOR results for NAGP glass with x = 0. The Fourier transforms of S (top) and Delta S = S_0 - S (bottom) are plotted, where the spectra were obtained for a dipolar mixing time of 1.4 ms. Each spectrum is fitted to two Gaussian peaks.

Fig7a.ogg
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Figure 7a shows the ^(31){P^(23)Na} REAPDOR data sets for as-prepared glassy and crystalline NAGP with x = 0.

Fig7b.ogg
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Figure 7(b) shows the ^(23){Na^(31)P} REDOR curves for as-prepared glassy and crystalline NAGP with x = 0. The solid curves show the fits to the NAGP data sets using Eq. 8.

Fig8.ogg
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Figure 8 shows the single-pulse ^{27}Al MAS NMR spectra (black curves) measured for (a) as-prepared glassy, (b) annealed glassy and (c) crystalline NAGP with (I) x = 0.4 or (II) x = 0.8.

Fig9_ND_Sofk_crystal.agr
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Figure 9 shows the total structure factors S(k) for crystalline NAGP with x = 0, 0.4 and 0.8 measured using GEM [solid (red) curves] or D4c [solid (black) curves].

Fig11_NGP_Sofk_crystal_XRD.agr
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Figure 11 shows the total structure factors S(k) for crystalline NAGP with x = 0, 0.4 and 0.8 measured using XRD.

Fig12_NGP_Sofk_glass_XRD.agr
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Figure 12 shows the total structure factors S(k) for as-prepared versus annealed glassy NAGP with x = 0, 0.4 and 0.8 measured using XRD.

Fig13_NGP_Dofr_v3.agr
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Figure 13 shows the D^prime(r) functions for crystalline NAGP with x = 0 as obtained from the GEM data by the application of either a (a) Lorch or (b) step modification function with k_{max} = 39.1 A^{-1} and from (c) the XRD data by the application of a step modification function with k_{max} = 24.99 A^{-1}.

Fig14_Dofr_fit_NGP_GEM_v2.agr
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Figure 14 shows the fitted D^prime(r) functions for (a) crystalline and (b) as-prepared glassy NAGP with x = 0 measured using GEM.

Fig15_Dofr_fit_NGP_XRD_v3.agr
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Figure 15 shows the fitted D^prime(r) functions for (a) crystalline, (b) as-prepared glassy and (c) annealed glassy NAGP with x = 0 measured using XRD.

Fig16_Dofr_fit_NGP_D4c_v3.agr
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Figure 16 shows the fitted D^prime(r) functions for (a) crystalline, (b) as-prepared glassy and (c) annealed glassy NAGP with x = 0 measured using D4c.

Fig17_Dofr … NGP04_GEM_v3.agr
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Figure 17 shows the fitted D^prime(r) functions for (a) crystalline and (b) as-prepared glassy NAGP with x = 0.4 measured using GEM.

Fig18_Dofr … NGP08_GEM_v3.agr
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Figure 18 shows the fitted D^prime(r) functions for (a) crystalline and (b) as-prepared glassy NAGP with x = 0.8 measured using GEM.

Fig19_Dofr … NGP04_XRD_v4.agr
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Figure 19 shows the fitted D^prime(r) functions for (a) crystalline, (b) as-prepared glassy and (c) annealed glassy NAGP with x = 0.4 measured using XRD.

Fig20_Dofr … NGP08_XRD_v4.agr
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Figure 20 shows the fitted D^prime(r) functions for (a) crystalline, (b) as-prepared glassy and (c) annealed glassy NAGP with x = 0.8 measured using XRD.

Fig21_Dofr … NGP04_D4c_v4.agr
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Figure 21 shows the fitted D^prime(r) functions for (a) crystalline, (b) as-prepared glassy and (c) annealed glassy NAGP with x = 0.4 measured using D4c.

Fig22_Dofr … NGP08_D4c_v4.agr
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Figure 22 shows the fitted D^prime(r) functions for (a) crystalline, (b) as-prepared glassy and (c) annealed glassy NAGP with x = 0.8 measured using D4c.

Fig23_fNBO_vs_x_v13.agr
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Figure 23 shows the composition dependence of the (a) electrical conductivity sigma at 573 K and (b) activation energy E_a in crystalline versus as-prepared glassy NAGP (Ortiz-Mosquera et al. 2019, Zhang et al. 2009}, and (c)-(e) several of the parameters describing the NBO atoms in as-prepared versus annealed NAGP glasses.

Fig5.ogg
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Figure 5 shows the single-pulse ^{31}P MAS NMR spectra measured for the NAGP materials with x = 0: (a) as-prepared glass; (b) glass annealed at T_{TT} = 873 K for 0.25 h; (c) glass annealed at T_{TT} = 876~K for 0.5 h; (d) crystalline material.

FigS1.ogg
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Figure S1 shows the single-pulse ^{31}P MAS NMR spectra (black curves) measured for (a) as-prepared glassy, (b) annealed glassy (T_{TT} = 873 K) and (c) crystalline NAGP with x = 0.

Figure S2 shows the fitted D^prime(r) functions measured using D4c for NAGP with x = 0 annealed at T_{TT} = 876 K for either (a) 0.25 h or (b) 0.5 h.

Fig10_ND_Sofk … NGP_603C.agr
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Figure 10 shows the total structure factors S(k) for as-prepared versus annealed glassy NAGP with x = 0, 0.4 and 0.8. The red curves give the GEM data sets and the black or blue curves give the D4c data sets, where the latter correspond to the x = 0 glass annealed at T_{TT} = 876~K for either 0.25 or 0.5~h.

Creators

Philip Salmon
University of Bath

Anita Zeidler
University of Bath

Contributors

University of Bath
Rights Holder

Coverage

Collection date(s):

From 15 April 2018 to 1 May 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:

Figures 5 - 8 and S1 were prepared using Origin (http://www.originlab.com/). The data set corresponding to a plotted curve within an Origin file can be identified by clicking on that curve. Figures 9 - 23 and S2 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

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

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

Hot Science under Pressure
STU173

Diamond Light Source
https://doi.org/10.13039/100011889

Hot Science under Pressure
STU173

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
https://doi.org/10.13039/501100001807

Grant
2013/07793-6

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
https://doi.org/10.13039/501100001807

Grant
2017/17800-0

Publication details

Publication date: 13 July 2021
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00980

URL for this record: https://researchdata.bath.ac.uk/id/eprint/980

Related papers and books

Gammond, L. V. D., Auer, H., Mendes Da Silva, R., Zeidler, A., Ortiz-Mosquera, J. F., Nieto-Muñoz, A. M., Rodrigues, A. C. M., d’Anciães Almeida Silva, I., Eckert, H., Benmore, C. J. and Salmon, P. S., 2021. Structure of crystalline and amorphous materials in the NASICON system Na1+xAlxGe2−x(PO4)3. The Journal of Chemical Physics, 155(7), p.074501. Available from: https://doi.org/10.1063/5.0049399.

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
Condensed Matter Physics CDT