Three-periodic nets and tilings: minimal nets

Eight minimal 3-periodic nets without collisions are identified and their natural tilings and duals are described.

Formation of X-ray shift fringes and a new method for determination of the difference sign of interplanar distances

A detailed investigation of the conditions for the formation of X-ray shift fringes is carried out, aiming to apply these patterns to investigations of crystal imperfections.

Refinement of the crystal structural parameters of the intermediate phase of h-BaTiO₃ using convergent-beam electron diffraction

Crystal structural parameters (21 positional parameters and nine isotropic Debye–Waller factors) of the intermediate phase of hexagonal barium titanate (h-BaTiO) have been refined by a structure analysis method using convergent-beam electron diffraction (CBED).

Interlacing of growth steps on crystal surfaces as a consequence of crystallographic symmetry

A general theory is developed to describe the phenomenon of step interlacing, i.e. the splitting of unit-cell-height steps into lower steps, on crystal surfaces in relation to crystallographic symmetry. The results are compared with growth step patterns on different kinds of crystals as reported in the literature.

Coordinate transformations in modern crystallographic computing

A review of 4 × 4 matrix notation and of tensor formalism focused on crystallographic applications, including examples from crystallographic computing.

Modeling of the nuclear parameters for H atoms in X-ray charge-density studies

The use of isotropic displacement parameters for H atoms is shown to have a large impact on the static electron-density model of molecular crystals. A procedure to estimate anisotropic displacement parameters for H atoms in agreement with neutron diffraction parameters is developed and validated.

Precise analysis of the components of diffraction by cylindrical crystals

Various Laue and Bragg components of diffraction from cylindrical crystals, the dependence of these components on Bragg angle θ_B and on μρ, and the related diffraction behaviors are analyzed quantitatively.

Effects of near-neighbor correlations on the diffuse scattering from a one-dimensional paracrystal

The diffuse scattering from a one-dimensional paracrystalline chain of scatterers with various types of correlations between their sizes and relative positions is studied. The encompassed couplings are the simplest ones: size–size, size–separation distance and size–separation distance fluctuation. This paper sheds light on the difficulty of applying simple approximations to a study on the scattering from disordered systems, in particular when correlations between scattering entities are involved.

On the real crystal rhombododecahedra

All the real crystal rhombododecahedra (625 in total) are enumerated and characterized by facet symbols and symmetry point groups. Nine combinatorially different types are found among the garnets from Mt Makzapakhk, Kola Peninsula.

Three exit beams from a single (hkl) X-ray diffraction plane

A special case of three diffracted X-ray beams is reported.

Lattice imaging in low-angle and high-angle bright-field scanning transmission electron microscopy

Atomic resolution low-angle bright-field (LABF) scanning transmission electron-microscope (STEM) images and high-angle bright-field (HABF) STEM images of [011]-orientated Si have been experimentally obtained together with high-angle annular dark-field (HAADF) STEM images. The contrast formation mechanisms of the LABF STEM and HABF STEM images are examined in comparison with HAADF STEM images. The HABF STEM images independent of defocus and thickness have spatial resolution comparable with HAADF STEM images, and the images are shown to be given as a simple convolution under the non-dispersion approximation of localized Bloch waves.

High-q-resolution neutron scattering technique using triple-axis spectrometers

A new technique that gives a substantial increase in the wavevector q resolution of triple-axis spectrometers is introduced.

Ab initio determination of incommensurately modulated structures by charge flipping in superspace

The charge flipping algorithm is generalized to superspace. It allows for an ab inito solution of modulated structures directly in superspace.

Zones and sublattices of integral lattices

Zones and sublattices are derived for hexagonal lattices with axial ratios given by , , and 1 (the isometric case) and for the related and tetragonal lattices.

Molecular crystal global phase diagrams. I. Method of construction

A method for construction of molecular crystal global phase diagrams is described. The phase diagrams summarize phase behavior of molecules with a given molecular point-group symmetry. The method is illustrated for the tetrahedral point group T_d.

Space-group scanning tables

Space-group scanning tables not explicitly given in Volume E of International Tables for Crystallography are presented.

Response to the paper A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules, by Pichon-Pesme, Jelsch, Guillot & Lecomte (2004)

Comment on Pichon-Pesme et al. [Acta Cryst. (2004), A60, 204–208].

A strict solution for the optimal superimposition of protein structures. Retraction

The manuscript that appeared in Acta Cryst. (2004), A60, 201–203 is retracted.

International tables for crystallography

Orientations and rotations. Computations in crystallographic textures

Crystal structure determination

Mathematical techniques in crystallog­raphy and materials science

Prices of IUCr journals