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Forthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials



Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their



 






Crystal structures of K2[XSi5O12] (X = Fe2+, Co, Zn) and Rb2[XSi5O12] (X = Mn) leucites: Comparison of monoclinic P21/c and Ia-3d polymorph structures and inverse relationship between tetrahedral cation (T = Si and X) – O bond distances and intertetrahedral T – O – T angles
Crystal structures for synthetic analogues of the mineral leucite (KAlSi2O6) with stoichiometries of K2X2+Si5O12 (X = Fe2+, Co, Zn) and Rb2X2+Si5O12 (X = Mn) have been refined from X-ray powder diffraction data. These materials are partially substituted tetrahedrally coordinated framework silicates. Structures refined in the space group P21/c have ordered Si and X cations on the tetrahedrally coordinated (T = Si or X) sites whereas structures refined in the space group Ia-3d have disordered Si and X cations on the T sites. In these leucite structures there is an inverse relationship between the tetrahedral T-O distances and the intertetrahedral T-O-T angles.



Theory of order–disorder phase transitions of B-cations in AB′1/2B′′1/2O3 perovskites
A theory of order–disorder phase transitions of B-cations in AB′1/2B′′1/2O3 perovskites is developed, which allows reliable estimation of the phase transition temperatures and of the reduced lattice constants of such compounds.



Investigaton of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from Cambridge Structural Database
The differences in crystallographic parameters of various phosphine–borane pairs has been described. It was found that truly FPLs could not be isolated. This report also suggests on a revising the nomenclature of the pairs.



Phase transitions in ferroelectric 4-amino­pyridinium tetra­chloro­antimonate(III) – revisited
The transition from the high- and low-temperature paraelectric phases to the ferroelectric phase is preceded with the intermediate incommensurately modulated structures and the ferroelectric phase can be described as commensurately modulated.






Revisiting the I{\overline {\bf 1}} structures of high-temperature Ca-rich plagioclase feldspar – a single-crystal neutron and X-ray diffraction study
A better understanding of the I{\overline 1} structures of high-temperature Ca-rich plagioclase feldspar clears the road to a complete understanding of the subsolidus phase relations of the binary solid-solution system.



Accurate and precise lattice parameters of H2O and D2O ice Ih between 1.6 and 270 K from high-resolution time-of-flight neutron powder diffraction data
Substantially more accurate and precise lattice parameters than have hitherto been available for H2O and D2O ice Ih are reported, along with an analysis of the thermal expansion and a detailed evaluation of sources of possible systematic errors.



Crystal growth, structure and characterization of Er6B4O15 as self-activated eye-safe laser material within the near-infrared waveband
A novel rare-earth borate Er6B4O15 was found and its crystal growth, structure and optical properties are presented. Er6B4O15 crystal is a promising candidate material for achievement of an eye-safe near-infrared wavelength laser.



A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs
A method for clear visualization of all, even the most imperceptible, noncovalent interactions and determination of their value in crystal structures is proposed. The application of the title method along with quantum-chemical calculations offers opportunities for the correlation of potential energy of crystalline materials with noncovalent interactions in their crystal structures.



Aromaticity of benzene derivatives: an exploration of the Cambridge Structural Database
The HOMA aromaticity index calculated for benzene derivatives in the Cambridge Structural Database shows stability in the benzene aromaticity but it is also possible to find many benzene compounds with significantly decreased aromaticity.



Hydro­cerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy
A review of general structural principles, chemical variations and IR spectra of the family of hydro­cerussite-related minerals and synthetic materials is given. The crystal structures of hydro­cerussite and of its synthetic analogue, both determined from single crystals, are reported here for the first time.



The crystal structure of [Fe2(PIMIC6)(AnthCO2)(CH3CN)]·[Fe2(PIMIC6)(AnthCO2)(CH3CN)0.9(CH2Cl2)0.1]·[Fe2(PIMIC6)(AnthCO2)(OH2)]·0.75CH3CN: a crystallographer's nightmare or a fascinating case of disorder?
The detailed refinement of a large and highly disordered compound is presented. All 14 400 conformations of the compound deriving from the possible combinations of independent disorders could be modeled. To enable this, 5311 parameters had to be refined, which makes this structure one of the most complex structures in the Cambridge Structural Database to date.