Related papers: On the crystal structure of lithium peroxide, Li2O…
The crystal structures of the Sr1-xCaxRuO3 perovskites are investigated using both long range and local structural probes. High resolution synchrotron powder X-ray diffraction characterization at ambient temperature shows that the materials…
For over a century, the structure of materials has been described by a combination of rotations, rotation-inversions and translational symmetries. By recognizing the reversal of static structural rotations between clockwise and…
We report on the crystallographic structure of the layered compound Pb3Mn7O15. Previous analysis based on laboratory X-ray data at room temperature gave contradictory results in terms of the description of the unit cell. Motivated by recent…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
We report a high-pressure single-crystal synchrotron x-ray diffraction on a LaAlO3 single crystal. The transition from rhombohedral to cubic at 14.8 GPa is confirmed by the loss of the superstructure reflections, whose intensity shows a…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
String structures have played an important role in algebraic topology, via elliptic genera and elliptic cohomology, in differential geometry, via the study of higher geometric structures, and in physics, via partition functions. We extend…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…
Single crystal of La(O,F)BiSe2 was successfully grown for the first time by the CsCl flux method. Single crystal X-ray structural analysis clearly showed that La(O,F)BiSe2 crystalizes with space group P4/nmm (lattice parameters a =…
Motivated by the theoretical study of Saito and Ono (2011) on three crystalline forms of SiO2 under pressure, quantum-chemical calculations on various free-space clusters of SiOn and GeOn for 1 < n <= 6 are reported here. Both neutral and…
We generalize our previous work on the phase stability and hydrodynamic of polar liquid crystals possessing local uniaxial $C_{\infty v}$-symmetry to biaxial systems exhibiting local $C_{2v}$-symmetry. Our work is motivated by the recently…
During past years, a number of reports have been published on synthesis of tetragonal allotrope of boron, t-B52 phase. However, no unambiguous characterization of the crystal structure has been performed to the present time, while…
Recent results have demonstrated an exceptionally high dielectric constant in the range 200 K-330 K in a crystalline tianium oxide : Rb2Ti2O5. In this article, the possibility of a structural transition giving rise to ferroelectricity is…
Poisson homogeneous spaces for Poisson groupoids are classfied in terms of Dirac structures for the corresponding Lie bialgebroids. Applications include Drinfel'd's classification in the case of Poisson groups and a description of leaf…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
We have performed powder neutron diffraction on $^7$Li-enriched sample of LiMn$_2$O$_4$ at 300 K. The crystal structure determined by Rietveld analysis is a cubic spinel with space group of $Fd\bar{3}m$ in which all Mn atoms are…
Perturbed-angular correlation, x-ray absorption, and small-angle x-ray scattering spectroscopies were suitably combined to elucidate the local structure of highly diluted and dispersed InOx species confined in porous of ZSM5 zeolite. These…