Adsorption of C₆₀ on Al₁₃Fe₄(010): a theoretical study

Employing density functional theory calculations, we identify the complex adsorption energy landscape of C₆₀ on Al₁₃Fe₄(010). We show that the most favorable adsorption sites are consistent with molecule–surface symmetry matching. We highlight the role of surface Al atoms in molecule–surface interactions.

Glass bead games: enumeration of possible polytypes based on two stacking vectors and applications to the iron-ore sinter phases SFCA and SFCA-I

General formulas are presented that allow for the enumeration of polytypes based on translationally equivalent layers and two equivalent arrangements of adjacent layers involving distinct possible stacking vectors, t₁ and t₂. The results have been applied to the polytypism among two different polysomes of the family of so-called silico-ferrites of calcium and aluminium (SFCA and SFCA-I, respectively), which are of importance to iron-ore sintering. Simulations of the powder X-ray diffraction patterns for both ordered and disordered stacking sequences of the SFCAs have been conducted and compiled into a collection of reference diffractograms.

Revisiting Becker–Coppens (1974): updated recipes for estimating extinction factors in spherical crystallites

A technical update of the Becker–Coppens [Acta Cryst. (1974), A30, 129–147] recipe for estimating extinction factors in spherical crystallites or grains is provided, addressing limitations in scenarios with higher Bragg angles or stronger extinction effects, as well as providing improved precision in general. The work utilizes modern computing capabilities and improved recipes are provided for easy community adoption.

Octagonal tilings with three prototiles

We present new families of octagonal substitution tilings with three prototiles, motivated by the observation of structural phases exhibiting octagonal symmetry. Some of their properties are discussed.

The growth and structural characterization of a La_0.67Sr_0.33MnO₃/BaTiO₃ superstructure (superlattice)

A perovskite superstructure was grown by pulsed laser deposition and characterized using various diffraction techniques spanning different length scales.

Relativistic Dirac–Hartree–Fock X-ray scattering factors. III. Chemically relevant atomic anions for Z = 1–85

Relativistic Dirac–Hartree–Fock wavefunctions and X-ray scattering factors are reported for a wide range of chemically relevant atomic anions, including mono- and multivalent species. The results show that electron attachment produces a systematic enhancement of X-ray scattering factors at low momentum transfer through valence density expansion, while the high-sin θ/λ region remains dominated by largely invariant core electron contributions. The data provide a broad, internally consistent relativistic reference set for crystallographic applications involving negatively charged atoms.

On geometric tubular polyhedra of types 2₀₁ and 2₁

We classify two families of two-orbit polyhedra in Euclidean 3-space whose symmetry groups preserve a line.

X-ray dynamical diffraction wavefront division interferometer (double-slit diffraction) with an asymmetric monochromator. Corrigendum

An error in the article by Mkrtchyan et al. [Acta Cryst. (2025), A81, 438–448] is corrected.