Search results for "Crystal System"
showing 10 items of 13557 documents
CCDC 249547: Experimental Crystal Structure Determination
2005
Related Article: M.Viciano, E.Mas-Marza, M.Poyatos, M.Sanau, R.H.Crabtree, E.Peris|2005|Angew.Chem.,Int.Ed.|44|444|doi:10.1002/anie.200461918
Crystal structure of t-Butylcalix[8]arene octamethyl ether
2002
Abstract The title compound 1a crystallized with a molecule of chloroform in a triclinic lattice, space group P-1, with a=16.5215(19) A, b=17.4181(19) A, c=18.7403(18) A, α=78.328(8)°, β=64.210(8)°, γ=87.863(9)°, Z=2. The molecule assumes a not yet observed conformation with approximate (not crystallographic) C4V-symmetry with the inclusion of one molecule of chloroform in the molecular cavity. Layers of molecules are packed in alternating order in the crystal lattice.
The Structure of Cholesterol in Lipid Rafts
2014
Rafts, or functional domains, are transient nano- or mesoscopic structures in the plasma membrane and are thought to be essential for many cellular processes such as signal transduction, adhesion, trafficking and lipid/protein sorting. Observations of these membrane heterogeneities have proven challenging, as they are thought to be both small and short-lived. With a combination of coarse-grained molecular dynamics simulations and neutron diffraction using deuterium labeled cholesterol molecules we observe raft-like structures and determine the ordering of the cholesterol molecules in binary cholesterol-containing lipid membranes. From coarse-grained computer simulations, heterogenous membra…
Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley
2016
Vesuvianite containing 5.85 wt% TiO2from an Alpine-cleft-type assemblage outcropped near Alchuri, Shigar Valley, Northern Areas, has been investigated by means of electron microprobe analyses, gas-chromatographic analysis of H2O, X-ray powder diffraction, single-crystal X-ray structure refinement,27Al NMR,57Fe Mössbauer spectroscopy, IR spectroscopy and optical measurements. Tetragonal unit-cell parameters are:a= 15.5326 (2),c= 11.8040 (2) Å, space groupP4/nnc. The structure was refined to finalR1= 0.031,wR2= 0.057 for 11247I> 2σ(I). A general crystal-chemical formula of studied sample can be written as follows (Z= 2):[8–9](Ca17.1Na0.9)[8]Ca1.0[5](Fe2+0.44Fe3+0.34Mg0.22)[6](Al3.59Mg0.41)…
Thermodynamics of ABO3-Type Perovskite Surfaces
2011
The ABO3-type perovskite manganites, cobaltates, and ferrates (A= La, Sr, Ca; B=Mn, Co, Fe) are important functional materials which have numerous high-tech applications due to their outstanding magnetic and electrical properties, such as colossal magnetoresistance, half-metallic behavior, and composition-dependent metal-insulator transition (Coey et al., 1999; Haghiri-Gosnet & Renard, 2003). Owing to high electronic and ionic conductivities. these materials show also excellent electrochemical performance, thermal and chemical stability, as well as compatibility with widely used electrolyte based on yttrium-stabilized zirconia (YSZ). Therefore they are among the most promising materials as …
Wedge filling and interface delocalization in finite Ising lattices with antisymmetric surface fields
2003
Theoretical predictions by Parry et al. for wetting phenomena in a wedge geometry are tested by Monte Carlo simulations. Simple cubic $L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}{L}_{y}$ Ising lattices with nearest neighbor ferromagnetic exchange and four free $L\ifmmode\times\else\texttimes\fi{}{L}_{y}$ surfaces, at which antisymmetric surface fields $\ifmmode\pm\else\textpm\fi{}{H}_{s}$ act, are studied for a wide range of linear dimensions $(4l~Ll~320,30l~{L}_{y}l~1000),$ in an attempt to clarify finite size effects on the wedge filling transition in this ``double-wedge'' geometry. Interpreting the Ising model as a lattice gas, the problem is equivalent to a li…
Electrochemistry of TiO2–iron hexacyanocobaltate composite electrodes
2014
Abstract In this paper we investigate the electrochemical behavior of iron hexacyanocobaltate (FeHCC) in comparison to the cobalt hexacyanoferrate (CoHCF). The best results were achieved on electrochemical synthesized film of FeHCC on the TiO2 modified electrodes. The chemical and physical characterizations confirm the formation of the FeHCC with the classical cubic crystal structure of the Prussian blue analogs, with cell parameter a very close to 10 A, as well as the formation of micro aggregates of TiO2 covered by FeHCC. The synthesis was performed on various substrates such as glassy carbon (GC), graphite foil (GF) and indium tin oxide (ITO) in order to develop new technological applica…
Superionicity and polymorphism in calcium fluoride at high pressure.
2014
We present a combined experimental and computational first-principles study of the superionic and structural properties of CaF2 at high P-T conditions. We observe an anomalous superionic behavior in the low-P fluorite phase that consists in a decrease of the normal-> superionic critical temperature with compression. This unexpected effect can be explained in terms of a P-induced softening of a zone-boundary $X$ phonon which involves exclusively fluorine displacements. Also we find that superionic conductivity is absent in the high-P cotunnite phase. Instead, superionicity develops in a new low-symmetry high-T phase that we identify as monoclinic (space group P2_1/c). We discuss the possi…
Tetragonal tungsten bronze compounds: relaxor versus mixed ferroelectric-dipole glass behavior.
2011
We demonstrate that recent experimental data (E. Castel et al J.Phys. Cond. Mat. {\bf 21} (2009), 452201) on tungsten bronze compound (TBC) Ba$_2$Pr$_x$Nd$_{1-x}$FeNb$_4$O$_{15}$ can be well explained in our model predicting a crossover from ferroelectric ($x=0$) to orientational (dipole) glass ($x=1$), rather then relaxor, behavior. We show, that since a "classical" perovskite relaxor like Pb(Mn$_{1/3}$ Nb$_{2/3}$)O$_3$ is never a ferroelectric, the presence of ferroelectric hysteresis loops in TBC shows that this substance actually transits from ferroelectric to orientational glass phase with $x$ growth. To describe the above crossover theoretically, we use the simple replica-symmetric so…
Orthorhombic Phase of Crystalline Polyethylene: A Monte Carlo Study
1996
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experime…