The metal-organic framework, MIL-53, can have a structural transition from an open-pored to a closed-pored structure by adsorbing different guest molecules. The aid of guest molecules is believed to be necessary to initiate this "breathing" effect. Using both neutron powder diffraction and inelastic neutron scattering techniques, we find that MIL-53 exhibits a reversible structural transition b...

Tetragonal Li10GeP2S12 (LGPS) is the best solid Li ion conductor known to date. So far, the structure of the electrolyte was only determined from powder diffraction and Rietveld refinement. Here, we present the first single-crystal structure analysis of the tetragonal LGPS structure. The reported structure is largely verified. However, an additional Li position is clearly identified which might...

A new method to determine the degree of deacetylation (DD) of alpha-chitin and chitosan in the range of 17-94% DD using X-ray powder diffraction (XRD) is proposed. The results were calibrated using (1)H NMR spectroscopy for chitosan and FTIR for chitin, in comparison with the potentiometric titration method. The results showed a good linear correlation between the CrI020 from XRD and the calibr...

The temperature evolution of structural effects associated with charge order (CO) and spin order in La1.67Sr0.33NiO4 has been investigated using neutron powder diffraction. We report an anomalous shrinking of the c/a lattice parameter ratio that correlates with T(CO). The sign of this change can be explained by the change in interlayer Coulomb energy between the static-stripe-ordered state and ...

Determining crystal structures from powder X-ray diffraction data remains a challenging problem in materials science. By embedding a Le-Bail-like procedure within the recently discovered charge-flipping phasing algorithm, an extremely simple, fast and effective ab initio method has been developed to determine phases directly from indexed powder diffraction patterns. The algorithm solves the deg...

Review of the results of complementary use of vibrational spectroscopy (infrared and Raman) and X-ray powder diffraction in the process of detection and identification of the silicate minerals from the Republic of Macedonia is presented.

The room-temperature crystal structures of six A(2)M(3+)M(5+)O(6) ordered perovskites have been determined from neutron and X-ray powder diffraction data. Ba(2)YNbO(6) adopts the aristotype high-symmetry cubic structure (space group Fm\overline 3m, Z = 4). The symmetries of the remaining five compounds were lowered by octahedral tilting distortions. Out-of-phase rotations of the octahedra about...

This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the `Bragg position' even if the `Bragg condition' is not satisfied. The scatter from a single crys...