The all-solid-state battery (ASSB) is a promising

A plasma‐enhanced atomic layer deposition (ALD) process is presented, capable of producing thin conformal films of nickel(II) oxide (NiO) on various substrates. Nickelocene (NiCp2) is used as an inexpensive metal precursor with oxygen plasma as the oxidant. The film growth rate saturates with both nickel precursor and plasma exposure. An ALD window is observed between 225 and 275 °C. Linear growth is achieved at 250 °C with a growth rate of 0.042 nm per cycle. The thickness is highly uniform and the surface roughness is below 1 nm rms for 52 nm thick films on Si(100). Substrates with aspect ratios up to 1:10 can be processed. As‐deposited, the films consist of polycrystalline, cubic NiO, and are transparent over the entire visible range with an optical bandgap of 3.7 eV. The films consist of stoichiometric NiO and contain ≈1% of carbon impurities. Two promising applications of these films are showcased in renewable energy conversion and storage devices: The films are pinhole‐free and exhibit excellent electron blocking capabilities, making them potential hole‐selective contact layers in solar cells. Also, high electrocatalytic activity of ultrathin NiO films is demonstrated for the alkaline oxygen evolution reaction, especially in electrolytes containing Fe3+.

The full 207 Pb chemical shift (CS) tensor of lead in the mineral anglesite, PbSO 4 , was determined from orientation-dependent nuclear magnetic resonance (NMR) spectra of a large natural single crystal, using a global fit over two rotation patterns. The resulting tensor is characterised by the reduced anisotropy Δ δ = ( - 327 ± 4 ) ppm, asymmetry η C S = 0 . 529 ± 0 . 002 , and δ i s o = ( - 3615 ± 3 ) ppm, with the isotropic chemical shift δ i s o also verified by magic-angle spinning NMR on a polycrystalline sample. The initially unknown orientation of the mounted single crystal was included in the global data fit as well, thus obtaining it from NMR data only. By use of internal crystal symmetries, the amount of data acquisition and processing for determination of the CS tensor and crystal orientation was reduced. Furthermore, a linear correlation between the 207 Pb isotropic chemical shift and the shortest Pb–O distance in the co-ordination sphere of Pb 2 + solely surrounded by oxygen has been established for a large database of lead-bearing natural minerals.

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Abstract. The chemical shift (CS) tensors for 31 P and 207 Pb in the natural mineral pyromorphite, Pb 5 (PO 4 ) 3 Cl, were determined from orientation-dependent NMR spectra of a single crystal, and MAS-NMR spectroscopic experiments. For the two crystallographically independent lead atoms in the hexagonal crystal lattice with space group P6 3 /m, the NMR parameters derived from the tensor eigenvalues are δ iso = -2172 ppm, η cs = 0.08 for the 207 Pb at Wyckoff position 6h, and δ iso = -2810 ppm, η cs = 0.49 for position 4f. For the 31 P, which are also located at positions 6h, δ iso = -1.74 ppm and η cs = 0.21 was found. A multi-parameter fit was utilized to extract the tensors from spectra

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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.

The compounds ScCl3·3H2O (SCTH) and [{Sc(H2O)5(μ-OH)}2]Cl4·2H2O (SCOH), have been synthesised and characterised by single-crystal XRD, 45Sc NMR spectroscopy and DFT calculations, with the crystal structure of SCTH reported here for the first time. From 45Sc NMR measurements under static and MAS conditions, both chemical shift and quadrupolar coupling parameters have been determined. The quadrupolar coupling constants χ for the octahedrally coordinated scandium sites in SCTH are 2.0 ± 0.1 MHz for Sc(1) and 3.81 ± 0.05 MHz for Sc(2). For SCOH, where the hepta-coordination of the single scandium site constitutes a less symmetric electronic environment, 14.68 ± 0.05 MHz was found. DFT calculations for the static SCTH structure consistently overestimate the quadrupolar coupling constants, indicating the possible presence of crystal water dynamics on the NMR time scale.