issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

August 2021 issue

Highlighted illustration

Cover illustration: Some examples of crystal forms: (top row, left-to-right): bio-crystalline calcite of coral reef (Andrzej Katrusiak), fur-like crystals of a high-nitrogen-content organic compound (Anna Olejniczak), a high-pressure chamber with a single crystal and a ruby sphere (Boris Zakharov); (middle row): a high-pressure reaction of Fe-formate perovskite black crystals to a new green form (Szymon Sobczak), a diamond crystal (A. Katrusiak), dendrites of a high-nitrogen-content organic compound (A. Olejniczak); (bottom row) three morphologies of pyrite (A. Katrusiak), microcrystalline NaLuF4 and a gold nanotriangle (Marcin Runowski). Images selected to introduce a new category of crystal growth papers in Acta Crystallographica Section B (see editorial by Blake et al., pp. 456–457).

editorial


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Acta Crystallographica Section B launches a new section on crystal growth and actively welcomes submissions which match the scope of the journal.

quantum crystallography


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This work presents a detailed analysis of the recently published deformation potentials for application in orbital-free density functional theory, that are able to take the interaction between atoms into account through the help of their electron densities only. It is shown that the present ansatz provides a systematic pathway beyond the recently introduced atomic fragment approach.

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The electrostatic, exchange, Weizsacker and Pauli potentials, as well as associated partial electron densities, reconstructed from experimental electron density using the orbital-free density functional theory formalism, are applied for the bonding analysis for a heteromolecular crystal of ammonium hydro­oxalate oxalic acid dihydrate.

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Experimental charge density is applied for covalent and noncovalent bond characterization in Appel's salt (4,5-di­chloro-l,2,3-di­thia­zolium chloride). The chalcogen and halogen bonds are categorized using the gradient fields of electron density and electrostatic potential.

high-pressure crystallography


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The pressure-induced structural polymorphism in bismuth tungstate Bi2WO6 has been investigated by neutron diffraction and Raman spectroscopy.

research papers


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A system of atomic electronegativities is suggested, specially devised to describe atoms in solids, rather than isolated molecules.

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Two new isomorphous metal–organic frameworks of formula [Ca(C6H12O5)2]X2 have been synthesized and the parameters influencing their nonlinear optical response investigated.

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Positron lifetime spectroscopy reveals the systematic evolution of open-volume defects as a function of Zn content in Cd1–xZnxTe mixed crystals grown by the Bridgman–Stockbarger method. The direct correlation between the structural defects, the lattice disorder (estimated by X-ray diffraction) and the lattice thermal conductivity is found. Shallow positron traps indicate the presence of impurities undetectable by other defect characterization techniques.

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The results of combined use of experimental diffraction and spectroscopic techniques and theoretical approaches characterizing structure, properties and low-temperature phase transition of chalcogenazinoquinolinium monoiodides are reported here.

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This study aims to solve the site-occupancy issues of any crystalline substance, showing that the structure refinement results should not be limited to a simple description of the crystal geometry but should go beyond that, providing refined site-scattering values consistent with the chemical data.

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The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible.

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Phase transitions for the (N2H5)3[CdCl5] crystal are unique due to the fact that the first heating run results in different structural changes compared to those observed during cooling and subsequent heating/cooling runs.

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X-ray diffraction and Mössbauer spectroscopic studies of hydro­thermally synthesized delafossite (CuFeO2) were performed. Changes in the character of the hyperfine interactions in the magnetic transition temperature range are discussed.

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The crystal structure of SmMnBi2, a new topological semimetal candidate, is investigated and compared to the structures of existing topological semimetals.

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A low-temperature displacive-type phase transition in K3YbSi2O7 occurring at ≃ 210 K is reported, where the symmetry of the ambient-temperature polymorph decreases from hexagonal (space group P63/mmc) to orthorhombic (space group Cmcm). The structural relationships between the two polymorphs and their magnetic properties are described.

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The dependences of the crystal structure of CrAs on temperature (30–400 K) and on pressure (0–9.46 GPa) are reported. The investigation shows twinning accompanying the temperature-induced isosymmetrical phase transition and the existence of a distinct Cr–Cr distance within the structure showing anomalous behavior.

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Crystals of the polytypic Mg(H2O)2[TeO2(OH)4] feature one-dimensional diffuse scattering owing to correlated disorder.

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A novel 3d transition-metal com­plex, [CrBr2(NCCH3)4](Br3), was synthesized. A com­plete structural characterization, a detailed magnetic property study and theoretical evaluations were performed to illustrate the magnetic behavior of Cr3+ in a bromide and aceto­nitrile ligand coordination environment.

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The melting points of tri­bromo­benzene isomers are correlated with the number, nature and distribution of intermolecular interactions in their structures.

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The atomic structures of 2/1 and 1/1 quasicrystalline approximants in the ternary R-Cd-Mg (R = Y, Er) system are revealed using X-ray structural analysis.

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The crystal structure of Fe3Cr3VC3, obtained by V doping in Fe3Cr4C3, exhibits better mechanical properties.

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The structure of copper perchlorophthalo­cyanine (CuC32N8Cl16, Pigment Green 7) was solved from three-dimensional electron diffraction data (3D ED) and placed into the series of known copper phthalo­cyanine crystal structures.
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