On the fidelity and importance of first structural determinations

Structures determined during the early decades of X-ray crystallography—if correct—are both scientifically and historically invaluable.

Crystallography of organic energetic materials: thermoelastic properties and equation of state

Thermoelastic properties and equation-of-state parameters of 16 organic energetic molecular crystals are systematically compiled and compared from temperature- and pressure-dependent crystallographic data. The analysis highlights anisotropic thermal expansion and compressibility and identifies structural factors governing the mechanical response of these molecular crystals.

A century of structures: historical fidelity and computational fitness in the Inorganic Crystal Structure Database (ICSD)

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 information exists in the database yet is invisible to automated queries. Six machine-readable fitness-for-purpose flags, which can be populated using existing tools without modifying any historical record, would bring ICSD into line with the quality metadata already provided by the CSD and the ICDD Powder Diffraction File.

From mystery to modulation: the structural story of Rb₂[Si₂O₅]

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 positions of their constituent silicon and oxygen atoms are modeled using a combination of crenel and harmonic positional modulation functions.

Seed layer formation by deposition of micro-crystallites on a revolving substrate. Part II: application to some nonlinear effects

A method of averaging the material coefficients of crystallites deposited at an angle onto a revolving substrate isapplied to effective nonlinear dielectric, piezoelectric and elastic constants, as well as linear pyroelectric coefficients, for triclinic crystals.

KNaSiF₆: a noncentrosymmetric deep ultraviolet optical crystal

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.

Crystal structure of eveslogite revealed by electron diffraction techniques: a titanosilicate mineral with structurally and compositionally distinct nanoscopic tubular units

The study of the mineral eveslogite reveals a unique structure based upon two types of nanoscopic heterosilicate-based tubules.

Conformational polymorphism in cocrystal of pregabalin and octanoic acid

A cocrystal of pregabalin and octanoic acid transforms between three phases.

Crystal structure of a new selenite–sulfate compound Ag₄Cu(SeO₃)₂(SO₄)

A new selenite–sulfate compound Ag₄Cu(SeO₃)₂(SO₄), was successfully obtained through a conventional hydro­thermal method. The compound adopts a layered structure comprised of 1D chains in the bc plane.