The electron-density distribution in Cu2O has been critically reexamined to test controversial conclusions from earlier experimental and theoretical studies.

The evidence of graphene being formed from pentavalent carbon augments the exceptional properties of this two-dimensional crystal.

The crystal structure of sodium chloride dihydrate

Quantitative symmetry and quantitative chirality measures were used to etablish correlations between pressure and temperature (PT) and the magnitude of these structural properties for the molecular bu...

A theoretical DFT investigation of the thermomechanical properties and phase boundary between zinc-blende and rock-salt ZnS polymorphs between 0 and 25 GPa and 0 and 800 K is reported.

Twins and polytypes in diamond and lonsdaleite nanoparticles were studied by high-resolution transmission electron microscopy, and the mechanisms of their appearance were proposed. Coherent and incohe...

The hydrogen-bonded structure of sodium chloride trideca­hydrate, NaCl·13(H, D)2O, has been determined at 1.7 GPa and 298 K by single-crystal neutron diffraction. Its hydrogen-bond network is analogou...

In lacunary apatite structure-type Pb4Na(PO4)3, residual density attributable to the deformed 6s2 electron cloud is found in the vicinity of A2-site Pb2+ on regular A2 triangle normal to c. Systematic...

The crystal structure of cobalt(II) thiocyanate trihydrate

A pseudocubic parameterization of the O4 tetrahedra of quartz and its structural analogue GeO2 at variable temperatures allows direct calculation of tetrahedral tilt angle, the microscopic order param...

Atomic displacement parameters, Raman and IR spectra have been calculated by lattice dynamics for aluminium silicates Al2OSiO4 (andalusite and kyanite).

Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals

Using the high-pressure Bridgman method, (Cr, Co, Fe)-co-doped ZnSe optical crystals are grown for the first time, and their physical properties related to the crystal structure are investigated.

The formation of contact and cyclic cassiterite twins during crystal growth is controlled by oriented nucleation of SnO2 domains on nanosized grains of structurally related cobalt–niobium oxide phases...

Re-examination and quantum optimization of kaolin layer stackings allow the construction of a rough enthalpy versus pressure graph with 36 stackings where kaolinite and dickite are low-energy solution...

A hydroxyl-dominant analogue of gadolinite-(Y) has been discovered in the Heftetjern granitic pegmatite, southern Norway. Data are provided here on the chemical composition, physical properties and cr...

Ionic radii and optical susceptibilities in the halite-type alkali halides

The structure of levyclaudite-(Sb), a member of the cylindrite mineral group, has been determined from a synthetic sample by single-crystal X-ray diffraction on the basis of the (3 + 2)-dimensional su...

Diffuse scattering and inelastic scattering were probed by X-rays and compared for inorganically formed natural calcite and biogenic calcite from the sea urchin spine. The differences in the mechanica...

A new orthorhombic crystal Pb5(PO4)3OHδ of space-group symmetry Pnma significantly differs differing from the hexagonal apatite phases of Pb10(PO4)6O and Pb5(PO4)3OH.

This article reviews current progress in the investigations of polyoxometalate clusters in minerals.

Deep ultraviolet (DUV) optical materials with wide bandgaps and noncentrosymmetric structures are critical for advanced optoelectronic applications such as DUV lithography, high-resolution spectroscopy and nonlinear optics. The combination of a deep-UV transparency window, a wide bandgap and a noncentrosymmetric structure renders Pna21-KNaSiF6 a promising candidate for next generation DUV optical windows and nonlinear optical crystals.

The importance of proper crystal-chemical and geometrical reasoning demonstrated using layered single and double hydroxides

For the first time, the structural response to pressure of a verdazyl radical crystal has been studied. Computational modelling revealed changes in electronic and magnetic properties as a result of a ...

A novel focused ion beam and scanning electron microscope-based technique has been developed for mounting microcrystals on carbon fibre, making them immediately compatible with single-crystal X-ray di...

Computational crystal engineering approaches to design multicomponent solid forms are a popular means to target experiments that are likely to result in successful outcomes. By utilizing statistics of...

Of 464 Inorganic Crystal Structure Database (ICSD) structures from 1913 to 1929, the vast majority are structurally sound, but a small number carry genuine topological errors whose corrective informat...

The complex LTN-type zeolite framework is described as consisting of two interpenetrating parts in order to understand the connectivities of their underlying nets. Both parts are homeomorphic to diamo...

Vesuvianite containing 5.85 wt% TiO2 from an Alpine-cleft-type assemblage outcropped near Alchuri, Shigar Valley, Northern Areas, has been studied. The role of the Y1 site in the diversity of vesuvian...

The crystal structure of Rb2[Si2O5] has been solved and refined as an incommensurately modulated phase. Each [SiO4] tetrahedron of the phyllosilicate adopts one of two distinct orientations, and the p...

From experimental and theoretical techniques employed in this thorough reexamination of the structure of Al5C3N, the crystal structure is better described in centrosymmetric space group P63/mmc (No. 194) rather than in the previously reported noncentrosymmetric space group P63mc (No. 186).

A systematic investigation is reported of the structural and magnetic evolution in the CeAlSi1–xGex series, combining X-ray and neutron diffraction with magnetization measurements on polycrystalline samples and single crystals. Chemical substitution leads to a continuous lattice expansion and a suppression of the ferromagnetic ordering temperature without a structural phase transition, revealing a crossover towards antiferromagnetic behaviour and establishing CeAlSi1–xGex as a model system for compositionally tuned magnetism in noncentrosymmetric materials.

Corrigendum to the article by Di Benedetto et al. [(2026). Acta Cryst. B82, 54–60].

Crystal chemical rules are powerful tools to understand and rationalize inorganic crystal chemical structures. Using an automated approach, Beck's extended coordination number rule is proven to correctly rationalize the coordination within 82.2% of all ternary fluorides.

Energy decomposition analysis of experimental electron density provides a benchmark for theoretical methods that accurately describe long-range electrostatic interactions

Hydrated sodium hypodiphosphates, Nax(H4–xP2O6)·nH2O (x = 1–3) were obtained by solution crystallization. Post-crystallization dehydration was used to obtain new crystalline anhydrous forms, which were characterized in terms of ionic conductivity.

Phase transformations and the nature of negative thermal expansion (NTE) was studied at the atomic level using in-situ single-crystal and powder X-ray diffraction of Ho,Tm-doped Yb2Mo3O12 crystals grown by the flux-melt technique. The thermally enhanced emission was attributed to the material's NTE. The high-temperature luminescence study shows the potential of Yb3+, Ho3+, Tm3+-codoped crystalline systems for developing a highly sensitive ratiometric optical thermometer by exploiting efficient energy transfer.

Two co-crystals of Ag3Pz3 and berberine hydro­chloride were obtained by the crystalline mate strategy. The work provides valuable mechanistic clues for the rational design of multi-component co-crystals and the efficient preparation of ionic co-crystals from natural products.

A breakthrough in the first successful single-crystal growth of LiNiO2 using the floating zone technique is reported. The as-grown single-crystal quality has been thoroughly analysed using laboratory and high-energy X-rays. Superlattice reflections are found, clearly seen using the laboratory diffractometer and resonant elastic X-ray scattering.

This study offers a comprehensive analysis of facet growth during directional solidification of salol, focusing on the dynamic evolution of the solid–liquid interface. A novel strategy was developed to identify the crystallographic nature of the observed facets, whose growth is mainly governed by two-dimensional nucleation, with deviations attributed to competitive growth processes.

The molecular dynamics method was used to confirm that SDS can act as a hydrate promoter, and it was demonstrated that SDS causes the structure of hydrates to be different from the standard Type I structure.

By controlling the tacticity of PMMA, the glass transition temperature of polymers is studied as an independent factor, while factors such as intermolecular interactions, molecular weight and end-group effects are excluded. The relationship between liquid dynamics and crystallization reveal that the effect of isotactic and atactic forms of PMMA on the crystal growth can be mainly attributed to a change in global mobility, while a decrease in global mobility cannot fully explain the inhibitory effects of syndiotactic PMMA on the crystallization of griseofulvin.

The effect of cation substitutions in the scheelite-type framework is investigated to understand the ordering of M+/Pr3+ cations and vacancies in the structure. The incommensurately modulated crystal structures of the scheelite-based M1/8Pr5/8MoO4 (M = Li, Na, K) phases were refined from synchrotron powder X-ray diffraction data.

An emerging cubic substrate material (Nd,Sr)(Al,Ta)O3 (NSAT) has been structurally and spectroscopically characterized revealing that the nominally cubic NSAT consists of partially developed cubic superstructure domains with doubled unit-cell parameter. The spectroscopic features are consequently broad due to this partial order.

Development of a synthesis approach for g-C3N4/TiO2 composite photocatalysts based on laboratory-prepared TiO2 for H2 evolution.

Using the high-pressure Bridgman method, (Cr, Co, Fe)-co-doped ZnSe optical crystals are grown for the first time, and their physical properties related to the crystal structure are investigated.

A structural solution is presented of a primitive icosahedral ZnMgEr quasicrystal representing the Bergman-type family. The structure model is based on atomic decoration of the Ammann–Kramer–Neri tiling.

The newest three members of the Editorial Board of Acta Crystallographica Section B are introduced.