Published in Pure and Applied Chemistry
Host–guest interactions mediate many chemical and biochemical transformations and are extensively exploited in a number of industrially-relevant chemical processes. Many porous inorganic (e.g., zeolite) and molecular (e.g., metal-organic framework) hosts engage reagents in their environment through selective host–guest interactions. While researche...
Published in Materials
A promising way to improve the performance of luminescent materials is to combine them with noble metal nanoparticles. Herein, a set of silver/europium-doped lanthanum orthophosphate (Ag/La0.95Eu0.05PO4) nanostructures with different concentrations of silver nanoparticles were prepared and investigated. The presented overlap between the strongest e...
Published in IUCrJ
Defective half-Heusler systems X 1− x YZ with large amounts of intrinsic vacancies, such as Nb1− x CoSb, Ti1− x NiSb and V1− x CoSb, are a group of promising thermoelectric materials. Even with high vacancy concentrations they maintain the average half-Heusler crystal structure. These systems show high electrical conductivity but low thermal conduc...
Published in IUCrJ
This study made use of a recently developed combination of advanced methods to reveal the atomic structure of a disordered nanocrystalline zeolite using exit wave reconstruction, automated diffraction tomography, disorder modelling and diffraction pattern simulation. By applying these methods, it was possible to determine the so far unknown structu...
Published in IUCrJ
Single crystals of the m = 8 member of the low-dimensional monophosphate tungsten bronzes (PO2)4(WO3)2 m family were grown by chemical vapour transport technique and the high crystalline quality obtained allowed a reinvestigation of the physical and structural properties. Resistivity measurements revealed three anomalies at T C1 = 258 K, T C2 = 245...
Published in IUCrJ
The present work reports on the charge and spin density modelling of YTiO3 in its ferromagnetic state ( T C = 27 K). Accurate polarized neutron diffraction and high-resolution X-ray diffraction (XRD) experiments were carried out on a single crystal at the ORPHÉE reactor (LLB) and SPRING8 synchrotron source. The experimental data are modelled by the...
Published in IUCrJ
Functional materials are of critical importance to electronic and smart devices. A deep understanding of the structure–property relationship is essential for designing new materials. In this work, instead of utilizing conventional atomic coordinates, a symmetry-mode approach is successfully used to conduct structure refinement of the neutron powder...
Published in IUCrJ
CsCl-type materials have many outstanding characteristics, i.e. simple in structure, ease of synthesis and good stability at room temperature, thus are an excellent choice for designing functional materials. Using high-throughput first-principles calculations, a large number of topological semimetals/metals (TMs) were designed from CsCl-type materi...
Published in Frontiers in chemistry
We demonstrate a low-temperature reduction method for exhibiting fine control over the oxidation state of substitutional Mn ions in strontium titanate (SrTiO3) bulk powder. We employ NaBH4 as the chemical reductant that causes significant changes in the oxidation state and oxygen vacancy complexation with Mn2+ dopants at temperatures
Published in IUCrJ
In this work, two kinds of competition between different Heusler structure types are considered, one is the competition between XA and L21 structures based on the cubic system of full-Heusler alloys, Pd2 YZ (Y = Co, Fe, Mn; Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb). Most alloys prefer the L21 structure; that is, Pd atoms tend to occupy the ...
