Anisotropic line-shape broadening (peak width which is not a smooth function of d-spacing) is frequently observed in powder diffraction patterns, and can be a source of considerable dif®culty for whole-pattern ®tting or Rietveld analysis. A model of the multi-dimensional distribution of lattice metrics within a powder sample is developed, leading naturally to a few parameters which can be varie...

This paper addresses some of the underlying statistical assumptions and issues in the collection and refinement of powder diffraction data. While standard data collection and Rietveld analysis have been extremely successful in providing structural information on a vast range of materials, there is often uncertainty about the true accuracy of the derived structural parameters. In this paper, we ...

Two copper complexes, Cu(SCN)(Mpz(∗)T-(EtO)2) (1) (Mpz(∗)T-(EtO)2=L3) and CuCl(H2O)(Mpz(∗)T-O2) (2) (Mpz(∗)T-O2=L4) were synthesized by the reaction of 2,4,6-tri(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine (L1) or 2,4,6-tri(1H-pyrazol-1-yl)-1,3,5-triazine (L2) with CuCl2·2H2O in anhydrous ethanol and methanol, respectively. The complexes were characterized by elemental analysis, IR spectroscopy, t...

Supercritical growth: The formation and evolution of ceria nanoparticles during hydrothermal synthesis was investigated by in situ total scattering and powder diffraction. The nucleation of pristine crystalline ceria nanoparticles originated from previously unknown cerium dimer complexes. The nanoparticle growth was highly accelerated under supercritical conditions.

The effects of iron substitution on the structural and magnetic properties of the GdCo(12-x)Fe(x)B6 (0 ≤ x ≤ 3) series of compounds have been studied. All of the compounds form in the rhombohedral SrNi12B6-type structure and exhibit ferrimagnetic behaviour below room temperature: T(C) decreases from 158 K for x = 0 to 93 K for x = 3. (155)Gd Mössbauer spectroscopy indicates that the easy magnet...

A new synchrotron X-ray powder diffraction instrument has been built and commissioned for long-duration experiments on beamline I11 at Diamond Light Source. The concept is unique, with design features to house multiple experiments running in parallel, in particular with specific stages for sample environments to study slow kinetic systems or processes. The instrument benefits from a high-bright...

Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found i...

A novel crystalline binary phase is reported in the Na-Ge system, with an entirely new, zeolite-like crystal structure solved and refined by the combination of synchrotron X-ray and neutron powder diffraction techniques.

An efficient synthetic route to an A1/A2-difunctionalized pillar[5]arene containing resolvable planar chirality has been developed and the arene employed as a strut in the synthesis of P5A-MOF-1, which has been demonstrated by X-ray powder diffraction analysis--supported by modeling--to be isoreticular with MOF-5. This metal-organic framework has an active domain that expresses good and selecti...

Magnetization, resistivity, thermal expansion, thermopower, and neutron powder diffraction data are presented for the perovskite manganite Pr0.7Ba0.3MnO3. A distinct ferromagnetic insulating state, similar to that observed in the La0.88Sr0.12MnO3 system, is observed in the temperature range between the paramagneticferromagnetic transition at TFM'180 K and the broad metal-insulator transition ne...