Global optimisation methods of structure determination from powder diffraction data have risen to prominence in a relatively short space of time and they now constitute a key approach in the examination of polycrystalline molecular organic materials. A correctly formulated global optimisation approach may be regarded as a "global Rietveld refinement" that is capable of delivering accurate cryst...

Y(2)GeO(5) (yttrium germanium penta-oxide) was synthesized by solid-state reaction at 1443 K. The arrangement, which has monoclinic symmetry, is isostructural with Dy(2)GeO(5) and presents two independent sites for the Y atoms. Around these atoms there are distorted six-coordinated YO(6) octa-hedra and seven-coordinated YO(7) penta-gonal bipyramids. The YO(7) polyhedra are linked together, shar...

In this paper the method of parametric Rietveld refinement is described, in which an ensemble of diffraction data collected as a function of time, temperature, pressure or any other variable are fitted to a single evolving structural model. Parametric refinement offers a number of potential benefits over independent or sequential analysis. It can lead to higher precision of refined parameters, ...

A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method ...

The second English edition is largely based on the third German edition of the Teubner Studienbuch “ Kristallstrukturbestimmung,” which appeared in 2002. In particular, Chapter 7, dealing with experimental methods, has been extensively rewritten. In view of the huge recent advances in the use of area detector systems for single-crystal data collection, their description has replaced much of the...

Innovative applications of the Rietveld method [1-3] are likely to include new developments in microstructure analysis. More and more samples show microstructure effects on line profile shape, width and position. Reasons are obviously the powder diffractometer resolution improvements at leading synchrotron sources, and the increasing user number. When the minimal full width at half maximum is a...