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Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

February 2021 issue

Highlighted illustration

Cover illustration: Hirshfeld surface distributions in dnorm, di and de mapping of three multinuclear NiII com­plexes with a half-salamo-based pyridine-containing ligand and different auxiliary ligands, see Feng et al. [(2021). Acta Cryst. B77, 168-181].

research papers


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Local structures and adsorption properties for mixed-metal pillar-layered Zn–1,4-di­aza­bicyclo­[2.2.2]octane metal–organic frameworks are reported.

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The superionic conducting Na Super-Ionic CONducting-type (NaSICON-type) material Ag3Sc2(PO4)3 was studied by single-crystal X-ray diffraction between 100 and 520 K. Two phase transitions were found, at 177 and 291 K. Full structural characterization of the three polymorphs is given for the first time.

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The crystal structures of low-temperature and high-temperature polymorphs of 4,4′-di­methyl-6,6′-di­chloro­thio­indigo were determined. The optical band gap of low-temperature polymorph is Ebg = 2.08 eV and the dielectric permittivity of the sample is 10.

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Proton conductivity in imidazolium malonate containing ordered (Im-I) and disordered (Im-II) cations exhibits a low activation energy of 0.50 eV, which decreases to 0.17 eV at 318 K. The effect of disordered (Im-II) cations on proton conductivity of Im-MAL is considered as a contribution of correlated dipolar switching of disordered hydrogen bonds (linking nitrogen atoms of Im-II with acid oxygen atoms) to the phonon-assisted proton diffusion in the ordered part of the crystal.

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The application of quantum crystallography methods for refinement against Cu Kα X-ray diffraction data results in reliable final structures affected by systematic errors which are a result of insufficient information concerning ADPs in low-resolution data.

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Labile multicomponent crystal forms of carbamazepine have been studied with an aim of identifying the structural and surface features that drive the outcome of thermal stress-induced transformations.

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The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti-PbO structure in the space groups P\overline 421m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies.

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The incommensurate modulation of myo-inositol-2,3-D-camphor ketal is due to a complex diperiodic hydrogen-bonding network.

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The strain distributions in sub-10 nm fivefold twins of gold have been analyzed com­bining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured in both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size dependent.

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The solid-state concomitance of octamolybdate isomers α–β, γ–β or βcs–βgp is driven by using [Co(bpy)3]n+ (bpy = 2,2′-bi­pyridine; n = 2 or 3) cations, which adapt their cation–cation interactions and electronic properties to perform a templating role.

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In an electronically complex quasi-one-dimensional BaVS3 metal, a composite host–guest structure consisting of a BaS3 hcp matrix as the host and V-chains as the guest are identified. The composite structure was identified at 295 K and at around 130 K the two structural subsystems lock together. As a result, the crystal symmetry changes, implying a structural phase transition, which was overlooked before.

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Single-crystal neutron and X-ray diffraction methods were used to evaluate the exact crystal structure, Li site occupation and diffusion path of nominal Li6La3ZrTaO12 at six temperatures between 2.5 K and 873 K.

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A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single-crystal X-ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding.


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The crystal structure of cis-hexanitrostilbene (cis-HNS) was determined by Fourier transform infrared spectroscopy, NMR spectroscopy and single-crystal X-ray diffraction. The thermal decomposition kinetics of cis-HNS were studied by differential scanning calorimetry, and it was found that when the heating rate is low, cis-HNS undergoes a crystal transformation, from liquid cis-HNS to liquid trans-HNS, and then it will solidify and release heat.

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Contrary to what has previously been reported, the structure of Cu2GeSe3 is found to be monoclinic (Cc, No. 9) and not orthorhombic (Imm2, No. 44) due to distortions as expected from bond valence model considerations.

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Three novel multinuclear NiII com­plexes with a half-salamo-based pyridine-containing ligand have been synthesized and characterized by FT–IR, UV–Vis absorption spectroscopy, X-ray crystallography, Hirshfeld surface analysis and density functional theory (DFT) calculations.

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