Search results for "tetragonal crystal"
showing 10 items of 216 documents
Electric hyperfine interaction in199Hg fluorides
1985
With the current integration technique, the Mossbauer effect on the 158 keV, 5/2−→1/2− transition in199Hg was studied using the cubic HgF2 and the tetragonal Hg2F2 as absorbers; in the latter, a quadrupole splittingeQVzz=}- 9.0(2) mm/s was observed. Electron densities were calculated with the self-consistent-charge-extended-Hueckel-molecular-orbital method and δ〈r2〉=(3.26±0.11) fm2 derived. From the quadrupole splitting and the calculation, an effective antishielding factor almost twice that of the neutral Hg atom is derived.
A T‐Shaped μ 3 ‐Oxido Trinuclear Iron Cluster with High Easy‐Plane Anisotropy: Structural and Magnetic Characterization
2008
The synthesis, crystal structure and magnetochemical characterization of a new μ-oxido trinuclear iron cluster (oldnomenclature: μ-oxo trinuclear iron cluster), [Fe3(μ3-O)(μ2-CH3O)2(μ2-CH3COO)2(phen)2Cl3], is reported. The reaction of hydrated FeCl3 with sodium acetate and 1,10-phenanthroline in a mixture of methanol and acetonitrile afforded crystals suitable for X-ray crystallographic determination. The new compound crystallizes in the tetragonal I41/a space group (a = b = 13.6322 A, c = 37.3538 A, Z = 8, V = 6941.7 A3). The core of the complex is an isosceles triangle bridged by a μ3-O ion with a rare T-shaped geometry. The chloride ions are bound terminally, and the phenanthroline ligan…
Mo-W-containing tetragonal tungsten bronzes through isomorphic substitution of molybdenum by tungsten
2010
Mixed metal oxides based in Mo(W)–Nb–V–Te with tetragonal tungsten bronze (TTB) structure have been synthesized by a hydrothermal method from aqueous solutions of the corresponding Keggin-type heteropolyacids and further heat-treatment in N2 at 700 ◦ C. The materials have been characterized by several physico-chemical techniques, i.e. XRD, Raman, FTIR, SEM-EDS, and TEM. This procedure allows controlling the chemical species to be distributed in the different interstices of the TTB skeleton, which is a key factor to regulate the catalytic properties of the final solid. In this sense, the isomorphic replacement of Mo by W results in lattice parameter and crystal morphology variation, although…
Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure
2014
In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa2S4) at high pressures. This compound belongs to the family of AB(2)X(4) ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa2S4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pres…
Compressibility and structural behavior of pure and Fe-doped SnO2 nanocrystals
2017
We have performed high-pressure synchrotron X-ray diffraction experiments on nanoparticles of pure tin dioxide (particle size ~30nm) and 10 mol % Fe-doped tin dioxide (particle size ~18nm). The structural behavior of undoped tin dioxide nanoparticles has been studied up to 32 GPa, while the Fe-doped tin dioxide nanoparticles have been studied only up to 19 GPa. We have found that both samples present at ~13 GPa a second-order structural phase transition from the ambient pressure tetragonal rutile-type structure (P42/mnm) to an orthorhombic CaCl2-type structure (space group Pnnm). No phase coexistence was observed for this transition. Additionally, pure SnO2 presents a phase transition to a …
High-pressure electronic structure and phase transitions in monoclinic InSe: X-ray diffraction, Raman spectroscopy, and density functional theory
2008
We have studied the crystal and electronic structure of monoclinic (MC) InSe under pressure finding a reversible phase transition to a ${\mathrm{Hg}}_{2}{\mathrm{Cl}}_{2}$-like tetragonal phase. The pressure evolution of the crystal structure was investigated by angle-dispersive x-ray diffraction and Raman spectroscopy in a diamond-anvil cell up to $30\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. From the diffraction experiments, we deduced that MC InSe becomes gradually more symmetric under pressure, transforming the crystal structure into a tetragonal one at $19.4\ifmmode\pm\else\textpm\fi{}0.5\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. This phase transition occurs without any volume change. Ra…
Phase transition of tetragonal copper sulfide Cu2S at low temperatures
2017
The low-temperature behavior of tetragonal copper sulfide, ${\mathrm{Cu}}_{2}\mathrm{S}$, was investigated by powder and single-crystal x-ray diffraction, calorimetry, electrical resistance measurements, and ambient temperature optical absorption spectroscopy. The experiments were complemented by density-functional-theory-based calculations. High-quality, polycrystalline samples and single crystals of tetragonal copper sulfide were synthesized at 5 GPa and 700 K in a large volume multianvil press. Tetragonal ${\mathrm{Cu}}_{2}\mathrm{S}$ undergoes a temperature-induced phase transition to an orthorhombic structure at around 202 K with a hysteresis of $\ifmmode\pm\else\textpm\fi{}21$ K, an e…
Structure and Properties of Novel Pb(B’1/2Nb1/2)O3-PbTiO3 Binary Systems with High Piezoelectric Coupling
2000
The (l-x)Pb(Lu1/2Nb1/2)O3-xPbTiO3 (PLuNT) and (l-x)Pb(Er1/2Nb1/2)O3-xPbTiO3 (PErNT) binary systems have been originally synthesized. Pure lutecium niobate (PLuN) (x = 0) has a pronounced long-range order in the B-sublattice and an antiferroelectric to paraelectric phase transition at ~258°C. The phase structure of the PLuNT system, at room temperature, changes from a pseudomonoclinic (psd-M, space group Bmm2) to tetragonal (T, space group P4mm). The pseudomonoclinic phase extends over the 0 ≤ x ≤ 0.38 interval within which the monoclinic angle β proceeds a minimum near to 90° at x≅0.2. The morphotropic region covers over the interval x = 0.38–0.49, the concentration ratio psd-M:T≅l (the mor…
Electron Spin Resonance study of charge trapping in α-ZnMoO4 single crystal scintillator
2015
The origin and properties of electron and hole traps simultaneously appearing in a-ZnMoO4 scintillator after X-ray irradiation at low temperatures (T < 35 K) were studied by Electron Spin Resonance (ESR). ESR spectrum of the electron type trap shows pronounced superhyperfine structure due to the interaction of electron spin with nuclear magnetic moments of 95,97Mo and 67Zn lattice nuclei. Considering the nearly tetragonal symmetry of the center this allows us to identify the electron trap as an electron self-trapped at the (Mo(1)O4) 2 complex. Nearly 60% reduction of the spin–orbit coupling at the Mo(1) ion is caused by the overlap of the Mo and ligand oxygen orbitals indicating an essentia…
Large scale synthesis of nanostructured zirconia-based compounds from freeze-dried precursors
2013
Nanocrystalline zirconia powders have been obtained at the multigram scale by thermal decomposition of precursors resulting from the freeze-drying of aqueous acetic solutions. This technique has equally made possible to synthesize a variety of nanostructured yttria or scandia doped zirconia compositions. SEM images, as well as the analysis of the XRD patterns, show the nanoparticulated character of those solids obtained at low temperature, with typical particle size in the 10–15 nm range when prepared at 673 K. The presence of the monoclinic, the tetragonal or both phases depends on the temperature of the thermal treatment, the doping concentration and the nature of the dopant. In addition,…