forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 6 July 2020

Orbital-Free Quantum Crystallography: View on Forces in Crystals

The spatial distribution of electrostatic and quantum electronic forces in stable crystals is studied using the experimental electron density and their structure-forming properties are revealed.

Accepted 1 July 2020

Three different Ge environments in a new Sr5CuGe9O24 phase synthesized at high pressure and high tem­per­ature

The high-pressure/high-tem­per­ature phase Sr5CuGe9O24 was solved by low-dose electron diffraction tomography and refined against powder X-ray diffraction data. The Ge ions in this compound have three different coordination numbers.

Accepted 30 June 2020

Monoclinic SmAl3(BO3)4: synthesis, structural and spectroscopic properties

Monoclinic SmAl3(BO3)4 borate was successfully synthesized by the group growth on seed method and the structural and spectroscopic properties were investigated in detail.

Accepted 27 June 2020

The effective volumes of waters of crystallization: general organic solids

The effective volumes of waters of crystallization have been determined for 163 hydrate/parent systems, yielding a mean value of 24 Å3. A generic value of 147 ± 56 × 10−6 K−1 has been established for the volumetric coefficient of thermal expansion of organic solids. These results may be helpful in assessing and predicting hydrate crystal structures and volume-related thermodynamic properties.

Accepted 24 June 2020

Mechanical behavior and phase change of alkali-silica reaction products under hydro­static compression

The anisotropic deformation and pressure-induced phase change of alkali-silica reaction (ASR) products are studied by high-pressure X-ray diffraction, providing the first molecular-scale input to model the micro-degradation of concrete that suffers from ASR damage.

Accepted 15 June 2020

ChemEnv: A fast and robust coordination environment identification tool

A new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented.

Accepted 10 June 2020

Identifying and characterizing translationally modulated molecular crystal structures

A program to identify and characterize approximate translations has been written. Running it for the structures archived in the Cambridge Structural Database showed that the frequency of pseudotranslations increases with Z′ and is approximately 50% for Z′ > 4.

Accepted 2 June 2020

Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems

A database containing the fusion temperatures of two-component molecular crystals (1947 co-crystals) and individual components thereof has been created and analysed. The approach based on an efficacy parameter allowing the prediction of co-crystals with melting points lower than those of individual compounds was developed.

Accepted 27 May 2020

Polyoxometalate clusters in minerals: review and complexity analysis

The article reviews current progress in the investigations of polyoxometalate clusters in minerals.

Accepted 21 May 2020

Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetra­hydro­iso­quinoline derivatives: synthesis and computational studies

The importance of fluorine-mediated interactions in the crystal structures of a series of tetra-fluorinated tetra­hydro­iso­quinoline derivatives through structural and computational analysis is presented.


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