Search results for "Octahedron"
showing 10 items of 405 documents
Binary alloys of Ge and Te: order, voids, and the eutectic composition
2008
The liquid and amorphous structures of ${\mathrm{Ge}}_{0.15}{\mathrm{Te}}_{0.85}$ and GeTe alloys are characterized using combined density functional/molecular dynamics simulations. Te is threefold coordinated, in contrast with predictions of the ``8-$N$ rule,'' and Ge atoms (fourfold coordinated) show octahedral and tetrahedral bonding angles. Cubic local environment occurs in both materials, and GeTe shows a pronounced alternation of atomic types. Tetrahedral Ge coordination is more common in the eutectic ${\mathrm{Ge}}_{0.15}{\mathrm{Te}}_{0.85}$, which comprises corner- and edge-sharing ${\mathrm{GeTe}}_{4}$ units surrounded by Te. There is no Te segregation, and the material resembles …
LPE growth and study of the Ce3+ incorporation in LuAlO3:Ce single crystalline film scintillators
2019
This work reports the results of the optical and electron paramagnetic resonance (EPR) investigation of the Ce3+ incorporation in single crystalline film (SCF) scintillators of Ce-doped LuAlO3 perovskite, grown by the liquid phase epitaxy method onto YAlO3 substrates using a PbO–B2O3 flux. The absorption, luminescence and EPR spectra showed the presence of the main Ce3+ center type (CeLu) corresponding to the location of Ce3+ ions in the twelve-fold coordinated cuboctahedral positions of the LuAlO3 host. Also the dimer CeLu–CeLu centers were found in the EPR spectra of the LuAP:Ce SCFs. No EPR spectrum of the Ce3+ ions located in the octahedral positions of Al3+ cations has been detected in…
Evidence for the verwey transition in highly nonstoichiometric nanometric fe-based ferrites
2001
The nanometric scale allows an investigation of the Verwey transition: the impact of varying degree of oxidation of Fe cations on this transition was studied by means of zero-field-cooled superconducting quantum interference device measurements in nanometric highly nonstoichiometric particles of pure and Ti-substituted magnetite synthesized using soft chemistry route. It is clearly shown that (i) there is a shift of the transition towards higher temperatures for nanometer scaled compounds and (ii) the amplitude, the temperature, and the order of the transition are only depending on the number of ${\mathrm{Fe}}^{2+}{/\mathrm{F}\mathrm{e}}^{3+}$ pairs in octahedral coordination.
High frequency dielectric relaxation in BaTio3derived materials
1992
Abstract A systematic study of the dielectric relaxation phenomenon has been carried out for ceramics with compositions derived from barium titanate in the frequency and temperature ranges 1 MHz–1 GHz and 250–500 K, respectively. Whatever the composition may be, a minimum of the relaxation frequency and a maximum of the dielectric dispersion appears at each phase transition temperature. The dipole-type relaxation is correlated to coherent displacements of the ions in the octahedron sites ordered either along chains or in 3D-lattice.
Structure and magnetic properties of AgFeP2O7
2010
Abstract AgFeP2O7 has been synthesized by flux crystallization and characterized by single crystal and powder X-ray diffraction (sp. gr. P21/c, a=7.3298(2), b=7.9702(2), c=9.5653(2) A, β=111.842(1)°, V=518.68(2) A3) and FTIR-spectroscopy. The structure is composed of isolated iron octahedra and phosphate tetrahedra interconnected into 3D network with hexagonal channels, where silver counter-ions are located. The magnetic behavior of the compound approaches the Curie–Weiss equation with a Weiss constant θ=−165.9 K indicating strong antiferromagnetic interaction between iron(III) ions.
First-principles calculations of the initial incorporation of carbon into flat and stepped Pd surfaces
2010
We employ density-functional-theory calculations to examine carbon adsorption and diffusion in Pd bulk, and on Pd(111) and Pd(211) surfaces. Different possible subsurface and on-surface structures are explored and the most stable structures are analyzed. We calculate various diffusion paths: lateral diffusion on a surface, migration to a subsurface region, and within the first interlayer. Our calculations show in accordance with the earlier theoretical results that on Pd(111) carbon prefers to adsorb on octahedral interstitial sites. On Pd(211) the fourfold hollow site under the step is energetically the most favorable one and the second best sites are the octahedral sites. The calculations…
Indium Doping in Barium Cerate: the Relation between Local Symmetry and the Formation and Mobility of Protonic Defects
2007
The solid solution series Ba(In,Ce)O3-ä has been investigated with respect to structure, formation, and mobility of protonic defects. Compared to the limited solubility of Y2O3 in BaCeO3 and BaZrO3, the complete solubility of In2O3 is suggested to reflect a relation between absolute hardness of the dopant and the ease of insertion into the hosting lattices. Extended X-ray absorption fine structure (EXAFS) was used to probe the local environment of In3+ in barium cerate: in the surroundings of the dopant, the orthorhombic structure is strongly modified, resulting in an increase of local symmetry. The InO6 octahedra are very regular, and there is no indication for any defect clustering. This …
Extended x-ray absorption fine structure spectroscopy and first-principles study of SnWO4
2014
The local atomic structure in α- and β-SnWO 4 was studied bysynchrotron radiation W L 3 -edge X-ray absorption spectroscopy at 10 and 300 K.Strongly distorted WO 6 octahedra were found in α-SnWO 4 , whereas nearly regularWO 4 tetrahedra were observed in β-SnWO 4 , confirming previous results. Thestructural results obtained were supported by the first-principles calculations,suggesting that the second-order Jahn-Teller effect is responsible for octahedraldistortion.
Organometal Halide Perovskites: Bulk Low-Dimension Materials and Nanoparticles
2015
Organometal halide perovskites (hybrid perovskites) contain an anionic metal–halogen-semiconducting framework and charge-compensating organic cations. As hybrid materials, they combine useful properties of both organic and inorganic materials, such as plastic mechanical properties and good electronic mobility related to organic and inorganic material, respectively. They are prepared from abundant and low cost starting compounds. The perovskite stoichiometry is associated with the dimensionality of its inorganic framework, which can vary from three to zero, 3D consisting of corner-sharing MX6 octahedra, and 0D consisting of isolated octahedra. Small-sized organic cations can fit into the MX6…
Preparation and structural study of sodium germanium phosphate-sodium titanium phosphate solid solutions. I. Evolution of structure with composition
1993
Compounds NaM2IV(PO4)3 with M = Ge, Ti present the [NZP]-type structure, with a low thermal expansion. The space group at room temperature for the compound NaGe2(PO4)3 is R3, whereas for the compound NaTi2(PO4)3 is R3c. Evolution of the structure with composition in NaGe2(PO4)3 NaTi2(PO4)3 system is discussed. The space group and lattice parameters were determined for NaGe2−xTix(PO4)3 (0 < x < 2) solid solutions, prepared by ceramic method. Compositions rich in Ge(IV) (0 ≤ x ≤ 1) show the R3 space group, whereas for those rich in Ti(IV) (1.2 ≤ x ≤ 2) the space group is R3c. The variation of the lattice parameters with composition agreed with these results since it showed a change in its t…