Mapping structural correlations in real space

An analysis of neutron and x-ray diffuse scattering from yttria-stabilized zirconia by Schmidt et al. [Acta Cryst. (2023), B79, 137–147] uses three-dimensional pair-distribution functions (3D-ΔPDF) to determine local structural correlations without the need for sophisticated modeling.

How much do molecular shapes matter?

Nifedipine (NIF) molecules (L-type calcium channel antagonists) pack in solvated structures showing strikingly similar patterns, see Jones et al. [Acta Cryst. (2023), B79, 164–175]. How much do molecular shapes, such as the NIF molecule which resembles the letter T, matter in their associations in crystals?

Incommensurate structures and radiation damage in Rb₂V₃O₈ and K₂V₃O₈ mixed-valence vanadate fresnoites

The structures and phase transitions to the incommensurate structures in Rb₂V₃O₈ and K₂V₃O₈ mixed-valence vanadate fresnoites are studied with synchrotron single-crystal diffraction as a function of radiation dose at low temperatures and ambient pressure. Strategies to collect and analyse single-crystal diffraction data measured with very intense synchrotron radiation using modern low-noise pixel area detectors are discussed.

Efficient modulation of a barium metal–organic framework using amino acids

The modulation effectiveness of acetic acid, BTC (1,3,5-benzene tri­carb­oxy­lic acid) ligand and amino acids, including proline, alanine, glutamine, aspartic acid and histidine, for miniaturizing the size as well as changing the morphology of a novel alkaline earth metal–organic framework (BaBTC) is inspected. By using amino acid modulators, exceptionally proline, the crystallite size of BABTC is reduced from > 5 µm to 50 nm and its morphology is changed from rod-like to sheet. In addition, the BTC ligand investigation resulted in a new BaBTC-2 metal–organic framework.

Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C₃₂H₂₄Cl₂N₈O₂

The crystal structure of the α phase of Pigment Orange 13, used until the end of 2013 to print the front covers of Acta Crystallographica Section C and inter alia, was solved by analysis of diffuse scattering in electron diffraction data.

Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia

Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are used to identify local stabilization mechanisms in yttria-stabilized cubic zirconia.

Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-bi­phenylcarb­oxy coupled L-phenylalaninate

Crystals of a coupled molecule of 4-biphenylcarboxy-(L)-phenylalaninate undergo normal to commensurately modulated phase transition at T_c ∼ 124 K that is characterized by torsional modulation typical of modulated structures and superstructures of polyphenyls yet unusual owing to asymmetric and unequal rotations governed by intramolecular and intermolecular constraints. The transition is presumably governed by significant suppression of atomic displacement parameters correlated to the evolution of amplitude of atomic modulation functions.

Structural and magnetic properties of Y₃(GaAlFe)₅O₁₂ liquid-phase epitaxy films with low ferromagnetic resonance losses

Y₃(GaAlFe)₅O₁₂ monocrystalline garnet films (200 nm thick) with low saturation magnetization have been prepared on gadolinium gallium garnet substrates by liquid-phase epitaxy. As the growth temperature was changed, the stress state and elemental composition of the films were analyzed and calculated.

Exploring the thermal behaviour of the solvated structures of nifedipine

The formation of nifedipine solvates is explored and the desolvation pathways probed through a combination of variable-temperature X-ray powder diffraction, differential scanning calorimetry and thermal gravimetric analysis.

Polytypism of Ln(SeO₃)(HSeO₃)·2H₂O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO₃)(HSeO₃)·2H₂O, DFT calculations and order/disorder description

The crystal structures of Nd(SeO₃)(HSeO₃)·2H₂O polymorphs show order–disorder (OD) character and can be described using the same OD groupoid family. The structural complexity parameters and DFT calculations of both polytypes show that the polytype structures are extremely close energy-wise and almost equally viable from the point of total energy of the structure.

Refinement of the crystal structure of fresnoite, Ba₂TiSi₂O₈, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with pentacoordinated Ti^IV and a titanyl bond

The crystal structure of natural fresnoite is refined. An improved Gladstone–Dale coefficient of 0.29 is suggested for TiO₂ with ^[5]Ti⁴⁺.

Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum

Corrections to the article by König and Smith [Acta Cryst. (2022), B78, 643–664] are given.