Quantifying the quadrupolar interaction by Sc-NMR spectroscopy of single crystals.

Single crystals of the compound [ [Formula: see text] ]Cl ⋅ 2HO were studied by Sc-NMR, with the effect of the quadrupolar coupling interaction on the spectra of the spin-7/2 nucleus analysed in the hierarchical framework of perturbation theory. Orientation-dependent spectra acquired at B = 17.6 T showed strong second-order effects due to the comparatively large coupling constant of χ = |14.

Missing Member in the M M Si N Compound Class: Carbothermal Reduction and Nitridation Synthesis Reveal Substitution of Nitrogen by Carbon and Oxygen in CaLu[Si N C O ]:Eu /Ce (x≈0.3).

The nitridosilicate CaLu[Si N C O ] (x≈0.3) was synthesized by carbothermal reduction and nitridation starting from CaH , Lu O , graphite and amorphous Si N at 1550 °C in a radiofrequency furnace. CaLu[Si N C O ] (x≈0.

Supertetrahedral anions in the phosphidosilicates NaBaSiP and NaBaSiP.

Solid ionic conductors are one key component of all-solid-state batteries, and recent studies with lithium, sodium and potassium phosphidosilicates revealed remarkable ion conduction capabilities in these compounds. We report the synthesis and crystal structures of two quaternary phosphidosilicates with sodium and barium, which crystallize in new structure types. Na1.

Polymorphism and Fast Potassium-Ion Conduction in the T5 Supertetrahedral Phosphidosilicate KSi P.

The all-solid-state battery (ASSB) is a promising candidate for electrochemical energy storage. In view of the limited availability of lithium, however, alternative systems based on earth-abundant and inexpensive elements are urgently sought. Besides well-studied sodium compounds, potassium-based systems offer the advantage of low cost and a large electrochemical window, but are hardly explored.

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

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 .

Single-crystal Pb-NMR of wulfenite, PbMoO, aided by simultaneous measurement of phosgenite, PbClCO.

The effort for determining NMR interaction tensors from orientation-dependent spectra of single crystals may be greatly reduced by exploiting symmetry relations between atoms of the observed nuclide in the unit cell, as is well documented in the literature. In this work, we determined both the full chemical shift (CS) tensor of Pb and the unknown orientation of the rotation axis for the natural mineral phosgenite, PbClCO, from a single rotation pattern, i.e.

NMR interaction tensors of V and Pb in vanadinite, Pb(VO)Cl, determined from DFT calculations and single-crystal NMR measurements, using only one general rotation axis.

Orientation-dependent NMR spectra of a single crystal of the mineral vanadinite, Pb(VO)Cl, were acquired using only one rotation axis with a general orientation in the hexagonal crystal lattice (space group P6/m). The chemical shift (CS) tensors for the Pb on Wyckoff positions 6h and 4f, and both CS and quadrupole coupling tensor Q for V at the positions 6h were determined by including the NMR response of symmetry-related atoms in the unit cell (and in case of Pb at 4f, also the isotropic shift from MAS NMR spectra). This previously suggested 'single rotation method' greatly reduces the necessary amount of data acquisition and analysis.