Search results for "Lattice constant"

An Inorganic Double Helix Sheathing Alkali Metal Cations: ANb2P2S12(A=K, Rb, Cs), A Series of Thiophosphates Close to the Metal-Nonmetal Boundary-Cha…

2004

The new quaternary niobium thiophosphates ANb 2 P 2 S 1 2 (A=K, Rb, Cs) have been prepared and characterized. The title compounds were synthesized by reacting Nb metal, A 2 S, P 2 S 5 , and S at 600-700°C in evacuated silica tubes. They crystallize as "stuffed" variants of the tetragonal TaPS 6 structure type in the tetragonal space group I42d with eight formula units per unit cell and lattice constants a=15.923(2) and c=13.238(3) A for CsNb 2 P 2 S 1 2 , a= 15.887(3) and c=13.132(3) A for RbNb 2 P 2 S 1 2 , and a=15.850(2) and c= 13.119(3) A for KNb 2 P 2 S 1 2 . Their structures are based on double helices formed from interpenetrating, noninteracting spiral chains of binuclear [Nb 2 S 1 2…

Rietveld Refinement of Tetragonal V4+–ZrO2 Solid Solutions Obtained from Gels by X-ray Powder Diffraction

2002

Abstract The crystal structure of three tetragonal V x Zr 1− x O 2 solid solutions, with x =0.025, 0.05, and 0.075, prepared by heating dried gel precursors at 450°C in air atmosphere, have been determined by Rietveld refinement on the basis of powder X-ray powder diffractometer data. They contain V 4+ cations surrounded by eight oxygens, four at a distance between 2.079 and 2.093 A and another four at longer distances between 2.369 and 2.348 A. The estimation of the crystal average oxygen position from the X-ray lattice parameter of V x Zr 1− x O 2 conform with the relationship proposed by Howard et al. ( J. Am. Ceram. Soc. 81, 241 (1998)).

On the Formation of Droperidol Solvates: Characterization of Structure and Properties

2014

A solvate screening and characterization of the obtained solvates was performed to rationalize and understand the solvate formation of active pharamaceutical ingredient droperidol. The solvate screening revealed that droperidol can form 11 different solvates. The analysis of the crystal structures and molecular properties revealed that droperidol solvate formation is mainly driven by the inability of droperidol molecules to pack efficiently. The obtained droperidol solvates were characterized by X-ray diffraction and thermal analysis. It was found that droperidol forms seven nonstoichiometric isostructural solvates, and the crystal structures were determined for five of these solvates. To b…

On the lattice of J-subnormal subgroups

1992

First principles simulations of F centers in cubic SrTiO 3

2005

Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the t…

Photoluminescence from strained InAs monolayers in GaAs under pressure

1994

bulk GaAs. At pressures above the band crossover two emission bands are observed. These bands, characterized by having negative pressure coefBcients, are attributed to the type-I transition between conduction-band X „and heavy-hole states of the InAs monolayer and the type-II transition &om X states in GaAs to InAs heavy-hole states. The results are interpreted in terms of tight-binding band-structure calculations for the strained InAs-monolayer — bulk-GaAs system. I. INTRODUCTION Highly strained InAs jGaAs heterostructures have recently attracted interest due to their unusual electronic and optical properties. ~ 4 Epitaxial isomorphic growth of InAs on GaAs can be achieved only up to a sma…

The Peculiar Physical Properties of Nanosized Ferroics (Nanoferroics)

2013

This Chapter contains the experimental facts about size effects in nanoferroics. They include ferroelectric, ferroelastic, magnetic and multiferroic nanostructured materials. The main peculiar feature of nanoferroics is the geometric confinement originating from their surfaces and interfaces. This is in contrast to the ordinary bulk ferroics, where the sample surface plays a minor role. In particular, in nanoferroics, the surface generates the physical properties gradients in the normal (to the surface) direction. This fact yields strong size effects and spatial inhomogeneity of the nanoferroics properties, which should be taken into account to get their adequate physical description. We re…

Phonon Scattering through a Local Anisotropic Structural Disorder in the Thermoelectric Solid Solution Cu_2Zn_(1−x)Fe_xGeSe_4

2013

Inspired by the promising thermoelectric properties of chalcopyrite-like quaternary chalcogenides, here we describe the synthesis and characterization of the solid solution Cu(2)Zn(1-x)Fe(x)GeSe(4). Upon substitution of Zn with the isoelectronic Fe, no charge carriers are introduced in these intrinsic semiconductors. However, a change in lattice parameters, expressed in an elongation of the c/a lattice parameter ratio with minimal change in unit cell volume, reveals the existence of a three-stage cation restructuring process of Cu, Zn, and Fe. The resulting local anisotropic structural disorder leads to phonon scattering not normally observed, resulting in an effective approach to reduce th…

First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces.

2010

We present the results of calculations of surface relaxations, rumplings, energetics, optical band gaps, and charge distribution for the SrZrO(3) and PbZrO(3) (001) and (011) surfaces using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. We consider both SrO(PbO) and ZrO(2) terminations of the (001) surface and Sr(Pb), ZrO, and O terminations of the polar SrZrO(3) and PbZrO(3) (011) surfaces. On the (001) surfaces, we find that all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of the SrO-terminated SrZrO(3) (001) surface second layer O atom. Between all (001) and (011) s…

Detailed study of defects in thin fullerite films

2012

The structural investigations of fullerite films were performed using high-resolution electron microscopy, electron diffraction and electron energy loss spectroscopy and X-ray photoelectron spectroscopy. In particular defects such as dislocations, stacking faults and twins were studied in details. It was shown that fullerite films could be characterized by a face-centered cubic (f.c.c.) structure with lattice parameter a = 1.416 nm. They are distinguished for their rich polytypic structure that is caused by breaking of alteration of closely packed planes of (111) type. The quantitative method based on information theory using the “run-length encoding” algorithm was suggested to evaluate the…