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 4 October 2019

Combining Photoinduced Linkage Isomerism and Nonlinear Optical Properties in Ruthenium Nitro­syl Complexes

Double optical functionality of a ruthenium nitro­syl compound is achieved by the combination of photoswitching of the nitro­syl ligands, giving rise to photochromic behaviour, with the second-harmonic generation enabled by the alignment of the molecular dipoles in the non-centrosymmetric structure of trans-[RuNO(NH3)4F]SiF6.

Accepted 1 October 2019

Fluxional seven-coordinated fluorido- and oxo­fluoridotantalates

- Highly disordered crystal structure of Rb3TaOF6 with the coexistence of rigid and fluxional pentagonal bipyramidal polyhedra, reflecting in its vibrational spectra.

Accepted 30 September 2019

Hodgesmithite, (Cu,Zn)6Zn(SO4)2(OH)10·3H2O, a new copper zinc sulfate mineral with a unique decorated, interrupted-sheet structure

The crystal structure of the new mineral hodgesmithite has been solved using synchrotron radiation. The structure contains a unique, decorated, interrupted sheet capped by ZnO4 and SO4 tetrahedra.

Accepted 30 September 2019

Solvates of Acoti­amide Hydro­chloride: Characterization and Phase Transformation

Five novel crystal structures with acoti­amide hydro­chloride (AH) DMF hydrate (1AH-1 W-1DMF), DMSO solvates (1AH-1DMSO-I, 1AH-1DMSO-II), DMSO hydrate (1AH-1 W-1DMSO) and DMSO ethyl acetate solvate (2AM-2DMSO-1EA) were obtained. And phase transformation experiments show humidity-induced phase transformation is closely tied to moisture content

Accepted 25 September 2019

Two topologically different 3D CuII metal–organic frameworks assembled from the same ligands: control of reaction conditions

Two 3D CuII metal–organic frameworks were assembled from 2,2′-di­sulfonylbi­phenyl-4,4′-di­carb­oxy­lic acid and 4,4′-bi­pyridine; compounds (1) and (2) show an unprecedented trinodal 4,4,5-connected topology and a 4,6-connected network with the fsc topology, respectively.

Accepted 24 September 2019

The structures and phase transitions in 4-amino­pyridinium tetra­aqua­bis­(sulfato)­iron(III), (C5H7N2)[FeIII(H2O)4(SO4)2]

A detailed investigation of three successive structural phase transitions from a disordered room-temperature phase through two incommensurately modulated structures to a completely ordered twinned low-temperature phase in the organic–inorganic hybrid compound (C5H7N2)[FeIII(H2O)4(SO4)2] is reported.

Accepted 23 September 2019

The first- and second-order isothermal phase transitions in Fe3Ga-type compounds

Structural features and kinetics of the transition between ordered metastable b.c.c.-derived D03 and equilibrium f.c.c.-derived L12 phases of Fe–xGa alloys (x = 27.2 and 28.0) during isothermal annealing have been analyzed.

Accepted 23 September 2019

How hard metal becomes soft: crystallographical analysis on the mechanical behavior of ultra-coarse cemented carbide

Based on the designed experiments and microstructural characterization combined with crystallographical analysis, the evolution of slip systems, motion and interaction of dislocations with the temperature were quantified for the WC hard phase. Mechanisms were proposed for the formation of the sessile dislocations in the main slip systems at the room temperature and the glissile dislocations in the new slip systems activated at high temperatures.

Accepted 21 September 2019

Automated oxidation state assignment for metal sites in coordination complexes in the Cambridge Structural Database

A procedure is described for the automated assignment of oxidation states of transition metals in coordination complexes in the Cambridge Structural Database.

Accepted 13 September 2019

Three-dimensional morphology of anatase nanocrystals obtained from supercritical flow synthesis with industrial grade TiOSO4 precursor

Anatase nanocrystals are synthesized from industrial grade titanyl sulfate precursor in a supercritical flow reactor and their crystal morphology is extensively characterized using powder X-ray diffraction, transmission electron microscopy and Raman spectroscopy.

Accepted 10 September 2019

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: an ab initio investigation on the zinc-blende–rock-salt phase transition

A theoretical DFT investigation of the thermomechanical properties and phase boundary between zinc-blende and rock-salt ZnS polymorphs between 0 – 25 GPa and 0–800 K is reported.

Accepted 8 September 2019

Polymorphs of 2,4,6-tris­(4-pyridyl)-1,3,5-triazine and their mechanical properties

A new crystalline phase of the crystal sponge ligand 2,4,6-tris­(4-pyridyl)-1,3,5-triazine was obtained as long needles showing elastic bending behaviour, in contrast with the known phase which is brittle under mechanical force.

Accepted 6 September 2019

Highly luminescent crystals of a novel linear π-conjugated thio­phene-phenyl­ene co-oligomer with a benzo­thia­diazole fragment

The synthesis, growth from solutions, structure and photoluminescence of crystals of a new linear thio­phene-phenyl­ene co-oligomer (TMS-2T-Ph)2-BTD with a central benzo­thia­diazole fragment within the conjugated core are presented.

Accepted 6 September 2019

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitro­aniline salts with various inorganic acids

Hydrogen-bonding patterns of six 2-methyl-5-nitro­anilinium salts are analysed using the graph-set approach and mathematical relations among graph-set descriptors are presented. Conformation of the H2Me5NA+ ion is characterized by quantum chemical calculations and the strength of hydrogen bonds is analysed using IR spectroscopy.

Accepted 3 September 2019

Hardening tungsten carbide by alloying elements with high work function

Alloying elements with high work functions can increase the electron density of WC and strengthen its bonds, leading to higher hardness. A new type of Re-alloyed tungsten carbide was synthesized for the first time with remarkably increased high hardness.

Accepted 3 September 2019

Atomic atmosphere: a way to understand phase evolution during vanadium slag roasting at the atomic level

The concept of `atomic atmosphere' is proposed, which includes chemical state, chemical and spatial environments, to uncover the atomic level reaction mechanism of crystal-involved solid reactions.

Accepted 28 August 2019

Phase transitions in Bi4Ti3O12

The Landau-type phase diagram describing the temperature phase transitions in the layered perovskite ferroelectric Bi4Ti3O12 is constructed.

Accepted 25 August 2019

Agomelatine–hydro­quinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship

A new polymorph of agomelatine–hydro­quinone cocrystal (form III) was identified as the most stable polymorph at room temperature by thermal, slurry and solubility experiments.

Accepted 13 August 2019

Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole

A detailed investigation is presented of the experimental and theoretical charge density and electrostatic properties of the metronidazole molecule. The topological properties of electron density reveal the charge-density distribution of the molecule and non-bonding regions.

Accepted 2 August 2019

Polymorphic forms of bendamustine hydro­chloride: crystal structure, thermal properties and stability at ambient conditions


Accepted 23 July 2019

Crystal structure and structural phase transition in bis­muth-containing HoFe3(BO3)4 in the temperature range 11–500 K

An accurate X-ray diffraction study of (Ho0.96Bi0.04)Fe3(BO3)4 single crystals in the temperature range 11–500 K has been performed on a laboratory diffractometer and using synchrotron radiation. A structural phase transition at about 365 K has been studied.


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