The glass-forming ability explained from local structural differences by NMR between glasses and crystals in alkali metaphosphates

Muñoz, Francisco; Sánchez-Muñoz, L.

doi:10.1016/j.jnoncrysol.2018.09.026

Cited by 3 publications

(6 citation statements)

References 16 publications

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“…Minerals 2022, 12, 1375 9 of 62 ure 3 shows that two resonances can be resolved at chemical shift values very close to those found in the crystalline compound [36]. Note that despite this structural order, XRD cannot detect such a configuration because it does not form periodic arrangements.…”

Section: Non-crystalline Structuresmentioning

confidence: 76%

“…We also explore the case of KPO 3 glass as an example of this type of local order. A glass with composition KPO 3 was obtained by rapidly quenching the melt as described in [36]. Crystalline KPO 3 was obtained after maintaining the melt at 740 • C for 24 h. NMR spectroscopy can resolve structural sites with different geometry.…”

Section: Non-crystalline Structuresmentioning

confidence: 99%

“…Very small signals are also visible at lower fields, −10 and 0 ppm; they are attributed to small amounts pyrophosphate and orthophosphate species, respectively. Reprinted with permission from Ref [36]. 2019, Elsevier.…”

Section: Non-crystalline Structuresmentioning

confidence: 99%

“…2019, Elsevier. Experimental details for the acquisition of the 31 P MAS NMR spectra are given in [36].…”

Section: Non-crystalline Structuresmentioning

confidence: 99%

“…The new groups are homogeneously distributed throughout the network; several studies point to a possible separation of nitride domains from oxide ones owing to some anomalous changes in properties [125,126]. However, even though there is a dependence of phosphorus speciation on the type of modifier element in the composition, and some clustering cannot be excluded definitively [36], no sign of microscopic segregation of structurally different networks has yet been made in these glasses.…”

Section: Diversity In Order-disorder States In Solids Inferred By Nmr...mentioning

confidence: 99%

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Order–Disorder Diversity of the Solid State by NMR: The Role of Electrical Charges

et al. 2022

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The physical explanations and understanding of the order-disorder phenomena in the solid state are commonly inferred from the experimental capabilities of the characterization techniques. Periodicity is recorded according to the averaging procedure of the conventional reciprocal-space techniques (RSTs) in many solids. This approach gives rise to a sharp trimodal view including non-crystalline or amorphous compounds, aperiodic crystals and periodic crystals. However, nuclear magnetic resonance (NMR) spectroscopy offers an alternative approach that is derived from the distinct character of the measurements involved at the local scale. Here, we present a sequence of progressive order-disorder states, from amorphous structures up to fully ordered mineral structures, showing the great diversity existing in the solid state using multinuclear NMR spectroscopy. Some examples in glasses and products of their crystallization are used, as well as several minerals (including beryl-group and feldspar-group minerals) at magnetic fields up to 35.2 T, and some examples from literature. This approach suggests that the solid state is a dynamic medium, whose behavior is due to atomic adjustments from local compensation of electrical charges between similar structural states, which explains Ostwald’s step rule of successive reactions. In fully ordered feldspar minerals, we propose that the electronic structure of the elements of the cavity site is involved in bonding, site morphology and feldspar topology. Furthermore, some implications are derived about what is a mineral structure from the point of view of the NMR experiments. They open the possibility for the development of the science of NMR Mineralogy.

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Section: Non-crystalline Structuresmentioning

confidence: 76%

Section: Non-crystalline Structuresmentioning

confidence: 99%

Section: Non-crystalline Structuresmentioning

confidence: 99%

“…2019, Elsevier. Experimental details for the acquisition of the 31 P MAS NMR spectra are given in [36].…”

Section: Non-crystalline Structuresmentioning

confidence: 99%

Section: Diversity In Order-disorder States In Solids Inferred By Nmr...mentioning

confidence: 99%

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Order–Disorder Diversity of the Solid State by NMR: The Role of Electrical Charges

et al. 2022

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An autonomous laboratory for the accelerated synthesis of novel materials

Szymanski,

Rendy,

Fei

et al. 2023

Nature

129

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To close the gap between the rates of computational screening and experimental realization of novel materials1,2, we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders. This platform uses computations, historical data from the literature, machine learning (ML) and active learning to plan and interpret the outcomes of experiments performed using robotics. Over 17 days of continuous operation, the A-Lab realized 41 novel compounds from a set of 58 targets including a variety of oxides and phosphates that were identified using large-scale ab initio phase-stability data from the Materials Project and Google DeepMind. Synthesis recipes were proposed by natural-language models trained on the literature and optimized using an active-learning approach grounded in thermodynamics. Analysis of the failed syntheses provides direct and actionable suggestions to improve current techniques for materials screening and synthesis design. The high success rate demonstrates the effectiveness of artificial-intelligence-driven platforms for autonomous materials discovery and motivates further integration of computations, historical knowledge and robotics.

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Structure and physical properties of Ba(PO₃)₂–AlF₃–BaSO₄ fluoro‐sulfo‐phosphate glasses

Xiao

et al. 2020

J Am Ceram Soc

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Alkali‐earth‐metaphosphate‐based fluoro‐sulfo‐phosphate M(PO3)2–AlF3–MSO4 (MPFS, M = Ca, Sr, Ba) glasses have been developed via simultaneously incorporating fluoride and sulfate into metaphosphate glass. Their glass‐forming regions were efficiently determined under the guidance of thermodynamic calculation method. The physical and structural properties of BaPFS glass were investigated in detail. Furthermore, near‐infrared spectroscopic properties of Er3+‐doped BaPFS (Er–BaPFS) glass were studied. Physical parameters, such as Abbe's number νd (55‐75) and nonlinear refractive index n2 (1.17‐1.86 × 10−13 esu), of BaPFS glass are strongly depended on P/F/S ratio. The structure of BaPFS glass gradually depolymerizes and tends to become multianionic when Ba(PO3)2 is substituted by AlF3 and BaSO4. Anion‐substitution strategy effectively modulates the property and structure of glass, providing a scheme to derive glass materials. In addition, enhanced emission at ~1.5 μm has been observed from Er–BaPFS glass along with large emission cross section (5.0‐5.5 × 10−21 cm2) and long lifetime (6.7‐7.3 ms), resulting in large figure of merit (3.46‐3.84 × 10−23 cm2·s), which is a promising candidate for solid‐state laser.

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The glass-forming ability explained from local structural differences by NMR between glasses and crystals in alkali metaphosphates

Cited by 3 publications

References 16 publications

Order–Disorder Diversity of the Solid State by NMR: The Role of Electrical Charges

Order–Disorder Diversity of the Solid State by NMR: The Role of Electrical Charges

An autonomous laboratory for the accelerated synthesis of novel materials

Structure and physical properties of Ba(PO₃)₂–AlF₃–BaSO₄ fluoro‐sulfo‐phosphate glasses

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The glass-forming ability explained from local structural differences by NMR between glasses and crystals in alkali metaphosphates

Cited by 3 publications

References 16 publications

Order–Disorder Diversity of the Solid State by NMR: The Role of Electrical Charges

Order–Disorder Diversity of the Solid State by NMR: The Role of Electrical Charges

An autonomous laboratory for the accelerated synthesis of novel materials

Structure and physical properties of Ba(PO3)2–AlF3–BaSO4 fluoro‐sulfo‐phosphate glasses

Contact Info

Product

Resources

About

Structure and physical properties of Ba(PO₃)₂–AlF₃–BaSO₄ fluoro‐sulfo‐phosphate glasses