forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations and Advances.

See also Forthcoming articles in all IUCr journals.

Accepted 21 September 2016

Thermal evolution of Mg—Al and Ni—Al layered double hydroxides: the structure of dehydrated phase

A loss of water molecules leads to the topotactic transformation of the initial structure of Mg—Al and Ni—Al layered double hydroxides having the hydro­talcite-like structure and consisting of 3R1 and 2 H1 layered fragments having trigonal prismatic interlayers. The structure of dehydrated phase comprises turbostratically disordered 3R2 and 1 H layered fragments having octahedral interlayers that can be related to the change of orientation of interlayer anions and the appearance of tetrahedrally coordinated cations in the interlayers.

Accepted 31 August 2016

Two-periodic self-dual tilings

All uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.

Accepted 27 August 2016

Revisit La0.5Sr1.5MnO4 Lattice Distortion and Charge Ordering with Multi-Beam Resonant Diffraction

Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in low temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.

Accepted 24 August 2016

Peter J. W. Debye – a whole life devoted to science


Accepted 22 August 2016

Observing structural reorientations at solvent–nanoparticle interfaces by X-ray diffraction – putting water in the spotlight

Nanoparticles and solvents interact and interdependently change their structural arrangement, as probed by X-ray pair distribution function.

Accepted 22 August 2016

Sphere packings as a tool for the description of martensitic phase transformations

Martensitic phase transformations are described by means of group-subgroup relations and sphere-packing considerations.

Accepted 16 August 2016

An alternative to the goodness of fit

A robust alternative to the goodness of fit is derived, aGoFs, and a systematic error in the experimental s.u.'s is found with the help of the aGoFs, which effectively veils the presence of other systematic errors.

Accepted 5 August 2016

Towards atomistic understanding of polymorphism in the solvothermal synthesis of ZrO2 nanoparticles

The chemical path towards different polymorphs in the solvothermal synthesis of zirconia nanoparticles is decided by a complex interplay among reactants and applied conditions: at low temperature the structural similarity between the amorphous intermediate phase and monoclinic ZrO2 results in almost phase-pure ∼5 nm monoclinic-ZrO2. Atomic scale pair distribution function analysis over the entire course of the reaction provides an understanding, and thereby control, of nanoparticle polymorphism. [Author: temperatures converted to K as per journal policy. Fig. S9 is in celsius - please supply an updated file. Also two references are cited only in the supporting information. Please include a citation in the main text]

Accepted 29 July 2016

Direct observation of incommensurate structure in Mo3Si

Mo3Si with a small off-stoichiometry in composition has an incommensurate crystal structure with a non-cubic unit cell. Atom-probe tomography and atomic resolution Z-contrast imaging suggest that site substitution causes the development of split atomic positions, disorder and vacancies.

Accepted 25 July 2016

Residue-based scattering factors

Amino-acid residues are chosen to form globs and empirical formulas for residue-based scattering factors have been developed.

Accepted 23 July 2016

Qu­antitative theory of diffraction by ordered coaxial nanotubes: reciprocal-lattice and diffraction pattern indexing

The reciprocal lattice of an ordered coaxial nanotube, its relation to nanotube lattice parameters and the diffraction pattern indexing approach are developed on the basis of a quantitative theory of diffraction.

Accepted 18 July 2016

The complete classification of five-dimensional Dirichlet–Voronoi polyhedra of translational lattices

The five-dimensional Dirichlet–Voronoi polyhedra of lattices and their contraction types are classified. Computational enumeration yields 110 244 affine types and 181 394 contraction types.


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