issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

April 2006 issue

Highlighted illustration

Cover illustration: Room-temperature structure of the cation-deficient perovskite, Nd0.7Ti0.9Al0.1O3 [Zhang et al. (2006). Acta Cryst. B62, 60-67>]. The superlattice peaks associated with out-of-phase octahedral tilting (shown) have intensities consistent with tilting around the x and y axes (sum of a- and c-), but tilting around the y axis (contribution b-) evidently does not occur. The tilt system in Glazer's notation is thus a-b0c-, and the space group and structure are found from the tree displayed. Two views of the structure are shown - the (TiAl)O6 are shown as octahedra, the Ti/Al atom being visible within them, and the darker and lighter spheres outside these octahedra represent fully and partly occupied layers of Nd, respectively. The octahedral tilting, around both x and y axes, is clearly seen.

research papers


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The crystal structure of Ce2RhIn8 is reported. It is disordered, exhibiting a complex interplay of planar defects, coexistence and segregation of polytypic phases (with slightly different tetragonal structures), mosaicity and non-uniform strain.

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During electron irradiation, the superlattice reflections characterizing the ordered Cr2N superstructure gradually disappeared in regular sequence, indicating that the order–disorder transition (ODT) occurred. The redistribution of N atoms through the ODT is discussed based on the characteristics of superlattice reflections.

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Ba1 + xNixRh1 − xO3 belongs to the family of trigonal compounds A1 + xA^{\prime}_xB1 − xO3. Its structure at room temperature is refined applying the superspace approach and discontinuous atomic domains. It is on the one hand described as a modulated composite and on the other as a modulated-layer structure.

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Crystal structures and compression mechanisms of the cubic low-pressure and orthorhombic high-pressure phase of a cerium oxonitridosilicate chloride were determined by in situ single-crystal synchrotron X-ray diffraction at pressures of 3.0, 8.5 and 8.6 GPa using the diamond–anvil cell technique. A spontaneous change of the crystal colour was observed at the phase transition between 8.5 and 8.6 GPa.

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The crystal structure of a natural pearceite crystal with the chemical composition (Ag12.15Cu3.84)Σ = 15.99(As1.18Sb0.83)Σ = 2.01S11.00 has been solved and refined from X-ray single-crystal diffraction data at 300, 120 and 15 K. d10 silver-ion distribution over diffusion-like paths has been determined by means of a combination of a Gram–Charlier description of the atomic displacement parameters and a split-atom model.

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The localization and formation of anions in inorganic compounds are induced by the inhomogeneities of the electron density of the host metallic sub-lattices. This `anions in metallic matrices' model is supported by quantum-mechanical simulations of aluminium compounds.

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The modulated crystal structures of two compounds of the (K1 − yNay)2F − 2(SrxBa1 − x)2 − FNb2O6 family (KNSBN) have been solved by means of X-ray diffraction and the five-dimensional superspace approach.


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The charge density in the pendant-arm macrocylic nickel(II) coordination complex [Ni(H3L)][NO3][PF6] [H3L = N,N′,N′′-tris(2-hydroxy-3-methyl butyl)-1,4,7-triazacyclononane] has been re-examined. Unusual features of this charge density, which have been previously reported, are now shown to be artefacts due to a programming error.


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Triclinic crystals obtained from a 1:1 mixture of [SnCl2(C2H4COOH)2] and 1,10-phenanthroline were examined. Crystals of the accurately determined Z = 2 structure are generally twinned, and the twin-disorder mechanism suggests the structure for a Z = 6 triclinic modification, for which there is diffraction evidence but not a complete structure determination.

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(Z,2R,3R,4aR,7R,12aS)-2,3,7,8,12,12a-Hexahydro-2,3-dimethoxy-2,3,7-trimethyl-4aH-[1,4]dioxino[2,3-c]oxecin-5(11H)-one crystallizes in the space group P31 with Z = 9 and approximates the conditions necessary for the hk ≠ 3N reflections to have \overline 31m diffraction symmetry without twinning. The structure may be described as an occupancy modulation of a 1:1 disordered P3121 parent structure with Z = 3.

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The analysis of homomolecular Z = 2 structures within the context of the Box Model has shown that the fundamentals of crystal packing are not dependent on Z.

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The crystal structures of phase I and phase II of dimethyl sulfate, (CH3O)2SO2, have been determined using complementary high-resolution neutron powder and single-crystal X-ray diffraction techniques. Below its melting point of 241 K dimethyl sulfate crystallizes in an orthorhombic structure (I) in space group Fdd2, which transforms, below ∼175 K, to a monoclinic structure (II) in space group I2/a.

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The polymorphic phase transition of 1,2,4,5-tetrachlorobenzene (TCB) has been investigated using neutron powder diffraction and single-crystal X-ray diffraction.

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Compression of orthorhombic L-cysteine-I, which contains molecules in the g+ conformation, leads to the formation of a new orthorhombic phase (L-cysteine-III) with the molecules in the g conformation. Decompression of L-cysteine-III ultimately leads to L-cysteine-I, but this proceeds through an intermediate phase, L-cysteine-IV, which contains molecules in both g+ and g conformations.

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The effect of pressure up to 4.7 GPa on the crystal structure of the simplest dipeptide, glycylglycine, has been investigated. The structure is built of layers resembling the β-sheets of proteins. These layers are quite robust, with the main structural effect of pressure being to compress layers together

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The crystal structures of N3P3Cl5(NHBut) and N3P3Cl2(NHBut)4 have been determined at 120 K, and those of N3P3Cl6 and N3P3Cl4(NHBut)2 have been redetermined at 120 K. These are compared with the known structure of N3P3(NHBut)6, which was studied at 150 K. Molecular parameters and hydrogen-bonding motifs are discussed and compared in the light of their chemical and physical properties.

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The structure of rubrene single crystals grown by vapor transport has been studied in the temperature range 100–300 K and correlated with the electronic properties. In rubrene the electronic mobility, which is very high, changes rapidly near 175 K.

short communications


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An equation is derived for anion complexes of normal valence compounds where the ratio of triangularly to tetrahedrally coordinated central atoms is correlated with the fractions of anions having one, two, three and four bonds to central atoms. The equation can be of help to formulate the crystal chemical formulae of compounds with unknown crystal structure.

book reviews


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