Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate

Czernek, Jiřı́; Brus, Jiřı́

doi:10.1016/j.cplett.2017.06.026

Cited by 5 publications

(2 citation statements)

References 38 publications

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“…A previous SC NMR study of Wasylishen and coworkers [32] determined the orientation of both the chemical shift and quadrupole coupling tensors to be consistent with the crystal structure, and our MAS study [33] also confirmed this consistency. Finally, a recent theoretical study confirmed the observation of tensor orientations respecting the local crystal symmetry [34].…”

Section: Crystal Symmetrysupporting

confidence: 57%

Single-Crystal NMR Spectroscopy

Vosegaard¹

2021

Preprint

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Single-crystal (SC) NMR spectroscopy is a solid-state NMR method that has been used since the early days of NMR to study the magnitude and orientation of tensorial nuclear spin interactions in solids. This review first presents the field of SC NMR instrumentation, then provides a survey of software for analysis of SC NMR data, and finally it highlights selected applications of SC NMR in various fields of research. The aim of the last part is not to provide a complete review of all SC NMR literature but to provide examples that demonstrate interesting applications of SC NMR.

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Section: Crystal Symmetrysupporting

confidence: 57%

Single-Crystal NMR Spectroscopy

Vosegaard¹

2021

Preprint

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“…a Indeterminate in the ab plane because of the cylindrical symmetry of the tensor. This situation also makes it impractical to visualize the tensors by plotting the eigenvectors in the unit cell, as has been done before for similar systems [13,16,21].…”

Section: Nmr-interaction Tensors Ofmentioning

confidence: 99%

Local Electronic Structure in AlN Studied by Single-Crystal 27Al and 14N NMR and DFT Calculations

et al. 2020

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Both the chemical shift and quadrupole coupling tensors for 14 N and 27 Al in the wurtzite structure of aluminum nitride have been determined to high precision by single-crystal NMR spectroscopy. A homoepitaxially grown AlN single crystal with known morphology was used, which allowed for optical alignment of the crystal on the goniometer axis. From the analysis of the rotation patterns of 14 N ( I = 1 ) and 27 Al ( I = 5 / 2 ), the quadrupolar coupling constants were determined to χ ( 14 N ) = ( 8.19 ± 0.02 ) kHz, and χ ( 27 Al ) = ( 1.914 ± 0.001 ) MHz. The chemical shift parameters obtained from the data fit were δ i s o = − ( 292.6 ± 0.6 ) ppm and δ Δ = − ( 1.9 ± 1.1 ) ppm for 14 N, and (after correcting for the second-order quadrupolar shift) δ i s o = ( 113.6 ± 0.3 ) ppm and δ Δ = ( 12.7 ± 0.6 ) ppm for 27 Al. DFT calculations of the NMR parameters for non-optimized crystal geometries of AlN generally did not match the experimental values, whereas optimized geometries came close for 27 Al with χ ¯ calc = ( 1.791 ± 0.003 ) MHz, but not for 14 N with χ ¯ calc = − ( 19.5 ± 3.3 ) kHz.

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