X-ray fluorescence holography: a novel treatment for crystal structure determination

In contrast to conventional X-ray diffraction methods, which do not always work unambiguously, an ab initio technique using X-ray fluorescence data generally provides a unique phase-retrieval solution for crystal structure determination.

Structure of Ti₂P solved by three-dimensional electron diffraction data collected with the precession technique and high-resolution electron microscopy

The crystal structure of Ti₂P has been solved using direct methods applied to electron diffraction data collected in a selected-area model and using the precession technique. A model of the ordering of the P vacancies in the structure has been obtained from high-resolution images.

On the choice of d-orbital coordinate system in charge-density studies of low-symmetry transition-metal complexes

The description of the d-electron orbital populations of transition-metal atoms requires the assignment of an axis of quantization, which is unambiguous in symmetric environments, but not clear-cut in the now commonly encountered case of a low-symmetry coordination environment. Appropriate criteria are discussed.

A one-dimensional model for small-angle X-ray scattering from crystalline block copolymers

This paper develops a one-dimensional mathematical model to model four phase systems that can occur with block copolymers. Applications are presented.

A holographic approach to point defect structure determination in inorganic crystals: Er-doped Sc₂O₃

A holography-related approach is used to determine the structure of point defects model-free. Applied to Er-doped Sc₂O₃, an additional position is revealed.

Experimental lensless soft-X-ray imaging using iterative algorithms: phasing diffuse scattering

Images of 50 nm gold balls are reconstructed from their soft-X-ray diffraction patterns by diffractive imaging.

Theory of diffraction from D0₁₉ ordered c.p.h. structures containing complex stacking faults on basal planes

Diffraction theory from D0₁₉ ordered c.p.h. structures containing complex stacking faults on basal planes are studied. Integrated intensities and widths of the reflections are affected.

A universal computation method for two-beam dynamical X-ray diffraction

A general-purpose method that includes nearly all possible two-beam diffraction mechanisms is presented for calculating diffracted and specularly reflected X-ray intensities from single crystals.

Structures of a hollow filamentary conical helix

Complete structural models have been established for a hollow filamentary conical helix and examined taking into account the wrapping mode, coincidence site lattice, disclination angle and packing pattern. The size of the coincidence site lattice is found to dominate the disclination configuration.

The crystallographic fast Fourier transform. II. One-step symmetry reduction

An algorithm for efficient evaluation of the crystallographic FFT for 67 crystallographic space groups is presented. The symmetry is reduced in such a way that it is enough to calculate P1 FFT in the asymmetric unit only and then, in a computationally simpler step, recover the final result.

The crystallographic fast Fourier transform. III. Centred lattices

Algorithms for evaluation of the crystallographic FFT for crystallographic space groups containing centring operators are presented.

A formula to estimate the size of a fullerene

A formula to estimate the radius of an equiareal sphere for any C_n fullerene as a function of n is suggested. It asymptotically characterizes the series of C_n fullerenes with increasing n and is mostly adapted to the symmetric shapes. The estimated radius may also be a reasonable approximation if the shape is not too elliptic.

On the symmetry of 11-hedra

The symmetry point-group statistics for all combinatorially non-isomorphic 11-hedra (440564 in total) are contributed in the paper for the first time. The most symmetrical shapes with 3 to 36 automorphism group orders (305 in total) are drawn in Schlegel projection and characterized by facet symbols and symmetry point groups.

A new method for calculation of crystal susceptibilities for X-ray diffraction at arbitrary wavelength. Erratum

Erratum to Acta Cryst. A58, 370–384.

Fundamentals of crystallography

Structure determination from powder diffraction data