Sodium site occupancy and phosphate speciation in natrophosphate are invariant to changes in NaF and Na<sub>3</sub>PO<sub>4</sub> concentration

Graham, Trent R.; Nienhuis, Emily T.; Reynolds, Jacob G.; Marcial, José; Loring, John S.; Rosso, Kevin M.; Pearce, Carolyn I.

doi:10.1039/d2qi00868h

Cited by 2 publications

(2 citation statements)

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“…However, due to the intense quadrupole interaction of 23 Na spins, the amplification of the signals leads to the evident overlap of the line-shape, thus hindering signal decomposition. To resolve signal overlap while obtaining the NMR spectra with high resolution and high sensitivity, the two-dimensional multiple-quantum magic angle spinning (2D MQMAS) method was used for these samples. − The elimination of second-order quadrupolar broadening significantly increased the resolution of the NMR signals . With control applied on multiquantum excitation, this technique enables the acquisition of details on 23 Na NMR signals.…”

Section: Resultsmentioning

confidence: 99%

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HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts

Sun,

Huang,

et al. 2024

JACS Au

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Molten NaF-BeF2 salt is widely considered a promising candidate to replace FLiBe in molten salt reactor applications, which is crucial to reducing the operating costs of the molten salt reactor. Studies on beryllium compounds are rarely conducted due to their volatility and high toxicity. Herein, the Be–F coordination structure of NaF/BeF2 mixed salts was investigated in-depth through various HT-NMR and solid-state NMR methods, which are optimized to be appropriate for the detection of beryllium compounds. It was found that Na2BeF4 and NaBeF3 crystals were transformed into amorphous tetrahedral coordinated networks when there was an increase in the BeF2 concentration in the mixed salts. The main coordinate structure comparisons between FNaBe and FLiBe were analyzed, which exhibit high similarity due to the covalent effect of Be–F bonding, demonstrating the theoretical feasibility of applying FNaBe salts as a substitute for FLiBe in MSR systems. In addition, the transition from the crystal phase to the amorphous phase occurred at a lower BeF2 concentration for FNaBe than that for FLiBe. This was further verified by the results of ab initio molecular dynamics (AIMD) simulation that FNaBe melts had more disordered structures, thus causing slight changes in their physical properties.

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Section: Resultsmentioning

confidence: 99%

“… 26 − 28 The elimination of second-order quadrupolar broadening significantly increased the resolution of the NMR signals. 29 With control applied on multiquantum excitation, this technique enables the acquisition of details on 23 Na NMR signals.…”

Section: Resultsmentioning

confidence: 99%

HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts

Sun,

Huang,

et al. 2024

JACS Au

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Structural diversity and complexity of antiperovskites

Krivovichev

2024

Coordination Chemistry Reviews

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Sodium site occupancy and phosphate speciation in natrophosphate are invariant to changes in NaF and Na₃PO₄ concentration

Abstract: Recent interest in the crystal structure of Natrophosphate (Na7FPO4·19H2O) has sought to better understand the propensity of this phase to vary in composition through either alteration of the fluoride/phosphate ratio...

Cited by 2 publications

References 59 publications

HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts

HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts

Structural diversity and complexity of antiperovskites

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Sodium site occupancy and phosphate speciation in natrophosphate are invariant to changes in NaF and Na3PO4 concentration

Abstract: Recent interest in the crystal structure of Natrophosphate (Na7FPO4·19H2O) has sought to better understand the propensity of this phase to vary in composition through either alteration of the fluoride/phosphate ratio...

Cited by 2 publications

References 59 publications

HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts

HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts

Structural diversity and complexity of antiperovskites

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Sodium site occupancy and phosphate speciation in natrophosphate are invariant to changes in NaF and Na₃PO₄ concentration