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New refinement of the crystal structure of Zn(NH3)(2)Cl-2 at 100 K

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The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Elena Gazzarrini, Carl Simon Adorf

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Incommensurately modulated crystalline phases are part of a more general family called aperiodic crystals. Their symmetry is treated within the theoretical framework of superspace groups that is a generalization of the 3D space groups that are used for con ...

Academic Press2024

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Diversity of radial spin textures in chiral materials

Oleg Yazyev, Daniel Gosalbez Martinez, Alberto Crepaldi

We introduce a classification of the radial spin textures in momentum space that emerge at the high-symmetry points in crystals characterized by nonpolar chiral point groups (D2, D3, D4, D6, T, O). Based on the symmetry constraints imposed by these point g ...

College Pk2023

Comparing crystal structures with symmetry and geometry

Anirudh Raju Natarajan

Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically meani ...

2021

Structural investigation of InSe layered semiconductors

Helmuth Berger, Daniela Pacilè

During the last decade, III-VI layered semiconductors (GaSe, InSe, GaS, etc.) have emerged as potential candidates for various applications, such as FET and optoelectronic devices. The properties of this class of layered materials are strongly dependent on ...

2020

Strain glass transition of cobalt phase in a cemented carbide

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Cemented carbides are hard materials used for the fabrication of cutting tools. They consist of hard micron or sub-micron carbide grains held together in a matrix of a tough metallic binder such as cobalt. The understanding and control of cobalt characteri ...

ELSEVIER SCI LTD2020

Electrochemical reconstruction of ZnO for selective reduction of CO2 to CO

Andreas Züttel, Emanuele Moioli, Wen Luo, Jie Zhang, Kun Zhao, Qin Zhang

Electrocatalytic conversion of CO2 to valuable chemicals is a highly promising route to close the carbon cycle. Herein, Zn catalysts derived from electrochemical reconstruction of ZnO materials are presented as efficient CO2-to-CO catalysts. We found that ...

2020

New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K

Arnaud Magrez, Trpimir Ivsic

The crystal structure of [ZnCl2(NH3)2], diamminedichloridozinc, was re-investigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with pr ...

2019

Entropy as a tool for crystal discovery

Pablo Miguel Piaggi

The computational prediction of crystal structures has emerged as an useful alternative to expensive and often cumbersome experiments. We propose an approach to the prediction of crystal structures and polymorphism based on reproducing the crystallization ...

EPFL2019