The floating-zone method with different growth ambiences has been used to selectively obtain hexagonal or orthorhombic DyMnO(3) single crystals. The crystals were characterized by x-ray powder diffraction of ground specimens and a structure refinement as well as electron diffraction. We report magnetic susceptibility, magnetization and specific heat studies of this multiferroic compound in both...

We explore the unknown structure of phosphorus in phase IV (P-IV phase) based on first-principles calculations using the metadynamics simulation method. Starting from the simple cubic structure, we find a new modulated structure of the monoclinic lattice. The modulation is crucial to the stability of the structure. Through refining the structure further by changing the modulation period, we fin...

The large-pore iron(III) carboxylate MIL-100(Fe) with a zeotype architecture has been isolated under hydrothermal conditions, its structure solved from synchrotron X-ray powder diffraction data, while Friedel-Crafts benzylation catalytic tests indicate a high activity and selectivity for MIL-100(Fe).

Photocatalytic conversion of solar energy into chemical energy has attracted considerable interest for several decades. One compound already reported as a visible-light-active photocatalyst for water splitting is BiYWO6, a member of the Bi2-x Y x WO6 family of compounds. The structural and optical properties of other members of this family have not been reported to date. In this work, we synthe...

Crystals of di-μ-bromido-bis-[tetra-bromidotantalum(V)], (TaBr(5))(2), were obtained by recrystallization at 773 K. A first crystal structure study of (TaBr(5))(2) was reported by Rolsten [J. Am. Chem. Soc. (1958) ▶, 80, 2952-2953], who analysed the powder diffraction pattern and came to the conclusion that it crystallizes isotypically with (NbBr(5))(2) in a primitive ortho-rhom-bic cell. These...

We examine the equations to obtain atomic pair distribution functions (PDFs) from x-ray, neutron and electron powder diffraction data with a view to obtaining reliable and accurate PDFs from the raw data using a largely ad hoc correction process. We find that this should be possible under certain circumstances that hold, to a reasonably good approximation, in many modern experiments. We describ...

The atomic pair distribution function (PDF) analysis of X-ray powder diffraction data has been used to study the structure of small and ultra-small CdSe nanoparticles. A method is described that uses a wurtzite and zinc-blende mixed phase model to account for stacking faults in CdSe particles. The mixed-phase model successfully describes the structure of nanoparticles larger than 2 nm yielding ...

The title compound, [Ag(C(3)H(3)N(2))](n), has an infinite helical chain structure in which each pyrazolate group bridges two Ag(I) atoms related by a 2(1) axis with an intra-chain Ag⋯Ag separation of 3.3718 (7) Å. Each Ag(I) center is linearly coordinated by two N atoms [N-Ag-N angle = 169.98 (14)°]. The chains are held together by inter-chain Ag⋯Ag inter-actions [3.2547 (6) Å], forming a two-...

CPD chairman’s message, Paolo Scardi 2 CPD projects: 2 Quantitative Phase Analysis RR, Ian Madsen Editor’s message, Robert Dinnebier 2 Thirty five years ago, Hugo Rietveld 3 WWW sites related to Powder Diffraction 5 IUCr Commission on Powder Diffraction 5 Rietveld Refinement from Powder Diffraction Data Beyond the abilities of Rietveld analysis: MEM-based pattern fitting with synchrotron X-ray ...

Herein we communicate the first example of a pressure induced octahedral tilting distortion in a double perovskite phase, which was observed during the structural characterization of Ba2YTaO6 using high-pressure synchrotron X-ray powder diffraction.