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Comparison of anion and cation dynamics in a carbon-substituted closo-hydroborate salt: ¹H and ²³Na NMR studies of solid-solution Na₂(CB₉H₁₀)(CB₁₁H₁₂).

ABSTRACT: The hexagonal mixed-anion solid solution Na₂(CB₉H₁₀)(CB₁₁H₁₂) shows the highest room-temperature ionic conductivity among all known Na-ion conductors. To study the dynamical properties of this compound, we have measured the ¹H and ²³Na nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation rates in Na₂(CB₉H₁₀)(CB₁₁H₁₂) over the temperature range of 80-435 K. It is found that the diffusive motion of Na⁺ ions can be described in terms of two jump processes: the fast localized motion within the pairs of tetrahedral interstitial sites of the hexagonal close-packed lattice formed by large anions and the slower jump process via octahedral sites leading to long-range diffusion. Below 350 K, the slower Na⁺ jump process is characterized by the activation energy of 353(11) meV. Although Na⁺ mobility in Na₂(CB₉H₁₀)(CB₁₁H₁₂) found from our NMR experiments is higher than in other ionic conductors, it appears to be an order-of-magnitude lower than that expected on the basis of the conductivity measurements. This result suggests that the complex diffusion mechanism and/or correlations between Na⁺ jumps should be taken into account. The measured ¹H spin-lattice relaxation rates for Na₂(CB₉H₁₀)(CB₁₁H₁₂) are consistent with a coexistence of at least two anion reorientational jump processes occurring at different frequency scales. Near room temperature, both reorientational processes are found to be faster than the Na⁺ jump process responsible for the long-range diffusion.

SUBMITTER: Soloninin AV

PROVIDER: S-EPMC11187972 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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Comparison of anion and cation dynamics in a carbon-substituted closo-hydroborate salt: 1H and 23Na NMR studies of solid-solution Na2(CB9H10)(CB11H12).

Soloninin A V AV Skoryunov R V RV Babanova O A OA Skripov A V AV Dimitrievska M M Udovic T J TJ

Journal of alloys and compounds 20190901

The hexagonal mixed-anion solid solution Na2(CB9H10)(CB11H12) shows the highest room-temperature ionic conductivity among all known Na-ion conductors. To study the dynamical properties of this compound, we have measured the 1H and 23Na nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation rates in Na2(CB9H10)(CB11H12) over the temperature range of 80- ...[more]

PMID: 38903956

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Project description:PurposeTo capture the multiquantum coherence (MQC) 23 Na signal. Different phase-cycling options and sequences are compared in a unified theoretical layout, and a novel sequence is developed.MethodsAn open source simulation overview is provided with graphical explanations to facilitate MQC understanding and access to techniques. Biases such as B0 inhomogeneity and stimulated echo signal were simulated for 4 different phase-cycling options previously described. Considerations for efficiency and accuracy lead to the implementation of a 2D Cartesian single and triple quantum imaging of sodium (CRISTINA) sequence employing two 6-step cycles in combination with a multi-echo readout. CRISTINA was compared to simultaneous single-quantum and triple-quantum-filtered MRI of sodium (SISTINA) under strong static magnetic gradient. CRISTINA capabilities were assessed on 8 × 60 mL, 0% to 5% agarose phantom with 50 to 154 mM 23 Na concentration at 7 T. CRISTINA was demonstrated subsequently in vivo in the brain.ResultsSimulation of B0 inhomogeneity showed severe signal dropout, which can lead to erroneous MQC measurement. Stimulated echo signal was highest at the time of triple-quantum coherences signal maximum. However, stimulated echo signal is separated by Fourier Transform as an offset and did not interfere with MQC signals. The multi-echo readout enabled capturing both single-quantum coherences and triple-quantum coherences signal evolution at once. Signal combination of 2 phase-cycles with a corresponding B0 map was found to recover the signal optimally. Experimental results confirm and complement the simulations.ConclusionConsiderations for efficient MQC measurements, most importantly avoiding B0 signal loss, led to the design of CRISTINA. CRISTINA captures triple-quantum coherences and single-quantum coherences signal evolution to provide complete sodium signal characterization including T2∗ fast, T2∗ slow, MQC amplitudes, and sodium concentration.

Dataset Information

Comparison of anion and cation dynamics in a carbon-substituted closo-hydroborate salt: ¹H and ²³Na NMR studies of solid-solution Na₂(CB₉H₁₀)(CB₁₁H₁₂).

Publications

Comparison of anion and cation dynamics in a carbon-substituted <i>closo</i>-hydroborate salt: <sup>1</sup>H and <sup>23</sup>Na NMR studies of solid-solution Na<sub>2</sub>(CB<sub>9</sub>H<sub>10</sub>)(CB<sub>11</sub>H<sub>12</sub>).

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