A GIVEN transition group complex is characterized by two sets of parameters: (1) the orbital energy differences in the partly filled shell (one value, Δ, in octahedral and tetrahedral symmetry, two quantities in linear, three in tetragonal, and four in lower symmetries), and (2) the parameters of interelectronic repulsion. This determines a two-dimensional classification of octahedral complexes...

When it comes to high-performance filtration, separation, sunlight collection, surface charge storage or catalysis, the effective surface area is what counts. Highly regular fractal structures seem to be the perfect candidates, but manufacturing can be quite cumbersome. Here it is shown—for the first time—that complex 3D fractals can be engineered using a recursive operation in conventional mic...

The effect of the incorporation of Al-Tschermak’s molecule to the trioctahedral potassium mica annite {K}[Fe3]O10(OH)2 on local and average structure has been investigated by hydrothermal synthesis, structure refinement of X-ray powder diffraction data, Mössbauer and infrared spectroscopy. The various types of brackets indicate different structural sites. Samples with compositions {K}[Fe...

Chiral C(2)-symmetric electroactive bis(oxazolines) containing an EDT-TTF (ethylenedithio-tetrathiafulvalene) backbone, as promising multifunctional ligands and precursors for chiral molecular materials, were synthesized and structurally characterized, together with octahedral molybdenum and tungsten carbonyl complexes.

Manganese oxide octahedral molecular sieves (OMS-2) could act as an efficient, reusable heterogeneous catalyst for transformation of various primary amines to the corresponding primary amides through the sequence of oxidative dehydrogenation and successive hydration.

With the recent realization of hybrid improper ferroelectricity and room-temperature multiferroic by tilt engineering, "functional" octahedral tilting has become a novel concept in multifunctional perovskite oxides, showing great potential for property manipulation and device design. However, the control of magnetism by octahedral tilting has remained a challenging issue. Here a qualitative and...

[1] We use state‐of‐the‐art ab initio calculations based on the generalized gradient approximation of the density functional theory in the planar augmented wavefunction formalism to determine the elastic constants tensor of perovskite and post‐perovskite with formulas AlFeO3 and FeAlO3 in which Fe or Al respectively occupy only octahedral sites, for the stable magnetic configurations. The phase...

We have studied the ~001! surface of a Fe3O4 single crystal using scanning tunneling microscopy ~STM!, low-energy electron diffraction ~LEED!, and Auger electron spectroscopy. A clean surface was obtained by a combination of Ar ion sputtering, in situ annealing in O2 atmosphere, and further annealing in ultra high vacuum conditions. A sharp (A23A2)R45° reconstruction was observed by LEED and ST...

We employed ab initio evolutionary algorithm USPEX to speed up the discovery of a novel oxynitride in the binary system of GaN-TiO2 using high-pressure synthesis. A 1:2 mixture of GaN and nanocrystalline TiO2 (anatase) was reacted under 1 GPa of pressure and at 1200 ◦C in a piston cylinder apparatus to produce a mixture of TiO2 (rutile) and an unknown phase. From the initial analysis of high re...

-The chemical composition of mixed-layer serpentine/chlorite (Sp/Ch) in Tuscaloosa Formation sandstone was analyzed by energy dispersive X-ray spectroscopy (EDX) in the scanning electron miscroscope (SEM) and by X-ray diffraction (XRD). EDX results indicate little depth-controlled variation in composition, whereas XRD results suggest distinct decreases in octahedral Fe and tetrahedral A1. XRDde...