issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

February 2017 issue

Highlighted illustration

Cover illustration: Dynamically disordered structure of ammonium fluoroelpasolite (NH4)3Ti(O2)F5 [see Udovenko et al. (2017). Acta Cryst. B73, 1-9].

research papers


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The electron-density profiles of all the constituent atoms in the structures of ammonium fluoroelpasolites enabled the refinement of their real positions. The N2 atom does not escape a special 4b position, but the H2 atoms are disordered in the 96k position instead of 24e and together with the H3 atom in the 32f position they form eight spatial orientations of the ammonium group.

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The electrostatic properties and bond orders of metformin chloride are analyzed experimentally and theoretically.

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In picosecond and slower pump–probe diffraction experiments the collection of response–ratio correlation sets prior to full data collection provides an invaluable confirmation of the existence of a light-induced signal prior to full data collection. If a response to light exposure is observed, the quality of the data being collected can be assessed.

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Synchrotron radiation powder diffraction studies of synthetic hematite, α-Fe2O3, show that its crystal structure symmetry is monoclinic both below and above the Néel temperature, TN = 950 K.

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We report high-pressure neutron powder diffraction measurements of the most hydrated phase in the MgSO4–H2O system, magnesium sulfate undecahydrate, including an analysis of the elastic strain tensor and observations concerning phase changes that occur at high pressure.

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We have employed neutron and X-ray powder diffraction and density functional theory calculations to determine the structure and thermoelastic properties of a new hydrate in the MgSO4–H2O binary system, magnesium sulfate enneahydrate. We show that this 9-hydrate could occur naturally in certain hypersaline lakes on Earth and indicate where it may be formed as a more persistent mineral elsewhere in the solar system.

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The title compound crystallizes as allotwins made up of two OD-polytypes with a maximum degree of order.

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A predictive method for the unit-cell parameters and atomic coordinates of ionic crystals is described. It is based on crystal structures known at systematically varying values of pressure, temperature or chemical composition, and applied to olivines

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Pressure, temperature and deuteration-dependent phase transition in the ammonium copper salt, (NH4)2[Cu(H2O)6](SO4)2, was studied using neutron and X-ray diffraction on single crystal and powder samples.

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The Extended Zint–Klemm Concept accounts for the tetrahedral and octahedral coordination of Ge atoms in (NH42Ge7O15

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A unique uranyl-based structural architecture formed by chiral layers of different topology is described. Layer pairs of different topology can be considered as racemic pairs and the whole structure is a co-racemate built by a combination of two racemates.

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A model for the X-ray diffuse scattering from terephthalic acid (C8H6O4) is presented, and used to explore the sensitivity of diffuse scattering to polymorphic interconversion, and to demonstrate the relative ease with which the harmonic (`thermal') component of the diffuse scattering can be modelled.

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We present new results about the polymorphism of LiNH4SO4. Two new α-polytypes have been obtained, thanks to doping effects. The thermal stability of the α-modification is clarified and the coexistence of α- and β-polytypes and the mechanism of the α → β phase transition is proposed.
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