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Acta Cryst. (2014). A70, C75
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The low-temperature crystal structure of BaCuSi2O6 has been investigated with high-resolution synchrotron x-ray and neutron powder diffraction techniques and has been found to be on average (ignoring the incommensurate modulation) orthorhombic, with the most probable space group Ibam. The Cu-Cu dimers in this material are forming two types of layers with distinctly different interatomic distances. Subtle changes also modify the partially frustrated interlayer Cu-Cu exchange paths. The present results corroborate the interpretation of low-temperature nuclear magnetic resonance and inelastic neutron scattering data in terms of distinct dimer layers. The experimentally determined low-temperature crystal structure of BaCuSi2O6 is discussed in terms of its relation to the newer findings of theory and of the complementary experiments.

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Acta Cryst. (2014). A70, C363
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One of the most important scientific problems faced by our society is how to convert and store clean energy. In order to achieve a significant progress in this field we need to understand the fundamental dynamical processes that govern the transfer of energy on an atomic scale. For many energy devices such as solid-state batteries and solid-oxide fuel cells, this means understanding and controlling the complex mechanisms of ion diffusion in solid matter. Because of the unusual evolution of correlated electronic properties (frustrated magnetism and superconductivity), the layered Co-oxide family NaxCoO2 (0T2, coinciding with the equalization of all first-neighbor Na-Na distances in the structure [2]. These findings provide new insight on the subtle mechanisms controlling the Na-ion diffusion in the NaxCoO2 family and could be used for the design of related energy materials with improved functional properties. Fig. 1. Fourier difference maps of the z = 0.25 Na planes at T = 50, 320 and 450 K showing the evolution of the residual scattering density in the paths connecting the Na1 and Na2 sites (from ref.[2]).

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Acta Cryst. (2014). A70, C1458
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The multi-k magnetic structures with propagation vectors k being the arms of the propagation vector star rarely can be justified experimentally. We show that the antiferromagnetic structure in the low dimensional quantum spin trimer system Ca3CuNi2(PO4)4 is based on the full star of propagation vector k=[1/2,1/2,0] of the paramagnetic space group C2/c. The relation between representation analysis in the propagation vector formalism and Shubnikov magnetic space group (MSG) symmetry is examined in details. A symmetry restrictive MSG that excellently fits the experimental data can be constructed only with the use of the full star. The magnetic structure is further supported by the calculations of the spin expectation values of the isolated Ni-Cu-Ni trimer with realistic Hamiltonian.

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Acta Cryst. (2014). A70, C1464
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The interplay between superconductivity, magnetism and crystal structure in iron-based superconductors has attracted a great interest in the recent years as it is considered to be the key for understanding the mechanisms responsible for high temperature superconductivity. Alkali metal intercalated iron chalcogenide superconductors (A122) exhibit unique behavior which is not observed in other iron-based superconducting materials such as antiferromagnetic ordering above room temperature and iron vacancies ordering. These materials have complex crystal structures with several phase transitions and are mixtures of phases even in the form usually described as a single crystal. A pronounced reversible phase separation revealed in A122 single crystals, as well as controversies regarding the origin of superconductivity and the stoichiometry and symmetry of the superconducting phase are still in the forefront of scientific activity. Here we will present a diffraction study of the crystal structures, antiferromagnetic ordering and intrinsic phase separation in alkali-metal iron chalcogenides [1]. The complementary scanning electron microscope study, including high-resolution electron back-scatter diffraction mapping will be also presented [2].
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