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LiZnNb4O11.5: A novel oxygen deficient compound in the Nb-rich part of the Li2O–ZnO–Nb2O5 system

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Identification of a Heteroleptic Pd6L6L′6 Coordination Cage by Screening of a Virtual Combinatorial Library

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Suzanne Maria Jansze, Rujin Li, Sylvain Alexandre Marie Sudan

The design of structurally defined heteroleptic coordination cages is a challenging task, and only few examples are known to date. Here we describe a selection approach that allowed the identification of a novel hexanuclear Pd cage containing two types of ...

2021

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Crystallization is a fundamental natural phenomenon and the ubiquitous physical process in materials science for the design of new materials. So far, experimental observations of the structural dynamics in crystallization have been mostly restricted to slo ...

NATL ACAD SCIENCES2021

Synthesis, Characterisation and Crystal structure of a New Cu(II)-carboxamide Complex and CuO nanoparticles as New Catalysts in the CuAAC reaction and Investigation of their Antibacterial activity

Kurt Schenk, Farzaneh Fadaei Tirani

The bidentate carboxamide ligand N-(thiazole-2-yl) picolinamide (LH) was synthesized in the environmentally friendly ionic liquid TBAB, and the five-coordinated Cu-II-complex, [Cu(L)(2)(H2O)]center dot CHCl3 (1) was synthesized from LH and copper(II)acetat ...

2020

Neutron Diffraction and Diffraction Contrast Imaging for Mapping the TRIP Effect under Load Path Change

Helena Van Swygenhoven, Efthymios Polatidis, Markus Strobl

The transformation induced plasticity (TRIP) effect is investigated during a load path change using a cruciform sample. The transformation properties are followed by in-situ neutron diffraction derived from the central area of the cruciform sample. Additio ...

MDPI2020

The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method ...

AMER CHEMICAL SOC2019

Laue three dimensional neutron diffraction

Markus Strobl, Stavros Samothrakitis

This article presents a measurement technique and data analysis tool to perform 3D grain distribution mapping and indexing of oligocrystalline samples using neutrons: Laue three-dimensional neutron diffraction (Laue3DND). The approach builds on forward mod ...

2019

2D electron crystallography can be used to study small membrane proteins in their native environment. Obtaining highly ordered 2D crystals is difficult and time-consuming. However, 2D crystals diffracting to only 10-12 angstrom can be prepared relatively c ...

Elsevier BV2018

Scanning transmission electron microscopy (STEM) imaging using diffraction contrast is a powerful technique to assess crystal defects. In this work it is used to assess the spatial distribution of radiation induced defect in tungsten. In effect, its irradi ...

PERGAMON-ELSEVIER SCIENCE LTD2018

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The host–guest structures of elements at high pressure discovered a decade ago still leave many open questions due to the lack of precise models based on full exploitation of the diffraction data. This concerns in particular Ba IV, which is stable in the r ...

Int Union Crystallography2017

Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

Assil Bouzid, Carlo Massobrio

The structure of glassy GeSe9 was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independen ...

Amer Inst Physics2016