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.