Search results for "Formula unit"
showing 10 items of 11 documents
Semi-empirical Hartree-Fock calculations for KNbO 3 and KTaO 3
1997
As a first step in modeling the electronic structure of Perovskite-type ferroelectric mixed crystals K(Nb,Ta)O3, semiempirical calculations for pure KNbO3 and KTaO3 are performed with the intermediate neglect of the differential overlap (INDO) quantum chemical method. The calculations are mostly done for 40-atom supercells. The choice of the INDO parameters based on the comparison of results with ab initio and experimental data is discussed. INDO results for the equilibrium geometry and the (Gamma) -TO phonon frequencies are given. The results show that the accuracy of the INDO method is sufficient for reliably reproducing the energy differences on the order of 1 mRy (per formula unit) scal…
Synthesis, crystal structure and magnetic properties of the first structurally characterized 1,2-dithiocroconato-containing Cu(II) complex, [Cu(bpca)…
1996
Abstract The first crystal and molecular structure of a transition metal complex containing 1,2-dithiocroconate (1,2-dtcr, dianion of 1,2-dimercaptocylopent-1-ene-3,4,5-trione), [Cu(bpca)(H2O)]2[Cu(1,2-dtcr)2]·2H2O (where bpca is the bis(2-pyrdidylcarbonyl)amide anion), has been determined by single crystal X-ray diffraction methods. The compound crystallizesin the monoclinic syste, space group P21/c, with a = 11.661(3), b = 20.255(6), c = 8.265(3) A , s = 107.26(2)° and Z = 2. The structure is formally built of [Cu(1,2-dtcr)2]2− and [Cu(bpca)(H2O)]+ ions and water of hydration. The copper atom of the anion is situated at a crystallographic inversion centre, bonded to four sulfur atoms in a…
Element-specific magnetic properties of Co2(Mn1−xFex)Si films probed by x-ray magnetic circular/linear dichroism
2011
Element-specific magnetic properties of epitaxial Co${}_{2}$Fe${}_{x}$Mn${}_{1\ensuremath{-}x}$Si/MgO(100) Heusler films prepared by laser ablation are measured by circular dichroism in x-ray absorption spectroscopy (XMCD). Surface and bulk magnetization of the 100-nm-thick films are equal as tested by comparing the total electron yield and transmission measurements and follow the generalized Slater-Pauling rule. For Co${}_{2}$FeSi, the large magnetization of 6 ${\ensuremath{\mu}}_{B}$ per formula unit indicates half-metallic behavior. Calculations using the local spin density approximation (LDA) result in a half-metallic band structure for this compound when an additional electron-electron…
Epitaxy and magnetotransport ofSr2FeMoO6thin films
2000
By pulsed-laser deposition epitaxial thin films of ${\mathrm{Sr}}_{2}{\mathrm{FeMoO}}_{6}$ have been prepared on (100) ${\mathrm{SrTiO}}_{3}$ substrates. Already for a deposition temperature of 320 \ifmmode^\circ\else\textdegree\fi{}C epitaxial growth is achieved. Depending on deposition parameters the films show metallic or semiconducting behavior. At high (low) deposition temperature the FeMo sublattice has a rock-salt (random) structure. The metallic samples have a large negative magnetoresistance which peaks at the Curie temperature. The magnetic moment was determined to $4{\ensuremath{\mu}}_{B}$ per formula unit (f.u.), in agreement with the expected value for an ideal ferrimagnetic ar…
Electronic structure and transport properties of the Heusler compound Co2TiAl
2009
The properties of the Heusler compound Co2TiAl were investigated in detail by experimental techniques and theoretical methods. X-ray diffraction measurements indicate that as-cast samples of the compound exhibit the L21 structure with a small amount of B2-type disorder. This leads to a reduced saturation magnetization per formula unit of 0.747 μB. The Curie temperature is approximately 120 K. The transport properties are influenced by the change in the electronic structure at the Curie temperature, as revealed experimentally by conductivity, thermal transport and specific heat measurements. Different theoretical models based on ab initio calculations of the electronic structure are used to …
Structure and physical properties of [mu-tris(1,4-bis(tetrazol-1-yl)butane-N4,N4 ')iron(II)] bis(hexafluorophosphate), a new Fe(II) spin-crossover co…
2004
[mu-Tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate), [Fe(btzb)(3)](PF6)(2), crystallizes in a three-dimensional 3-fold interlocked structure featuring a sharp two-step spin-crossover behavior. The spin conversion takes place between 164 and 182 K showing a discontinuity at about T-1/2 = 174 K and a hysteresis of about 4 K between T-1/2 and the low-spin state. The spin transition has been independently followed by magnetic susceptibility measurements, Fe-57-Mossbauer spectroscopy, and variable temperature far and midrange FIR spectroscopy. The title compound crystallizes in the trigonal space group P (3) over bar (No. 147) with a unit cell content of one formula u…
Hepta- and tetra-nuclear copper(II) clusters self-assembled by cyano- and azacyano-carbanions
2015
International audience; Two polynuclear copper(II) complexes with hydroxido-bridging ligands and polycyanide units, [Cu{Cu(tn)}6(μ2-OH)2(μ3-OH)4Cl2](tcm)4Cl2·2H2O (1) and [{Cu(bpy)}4(OH)4(dca)2](dca)2·bpy·2H2O (2) (tn = NH2(CH2)3NH2; tcm− = [C(CN)3]−, bpy = 2,2′-bipyridyl, dca− = [N(CN)2]−) have been prepared by one-pot reactions. The structure of 1 consists of a centrosymmetric heptanuclear ion [Cu{Cu(tn)}6(μ2-OH)2(μ3-OH)4Cl2]6+. The tcm− and the halide anions which appear as counter-ions in the formula unit, play an important role in the stabilization of the complex since the hydrogen bonding between nitrogen atoms of the tcm− anion and halide anions, and hydrogen atoms of the terminal wa…
SrTiO3 Nanotubes with Negative Strain Energy Predicted from First Principles
2011
On the basis of hybrid density functional theory calculations, we predict that the most energetically favorable single-walled SrTiO3 nanotubes with negative strain energy can be folded from SrTiO3 (110) nanosheets of rectangular morphology. Further formation of multiwalled tubular nanostructure with interwall distance of ∼0.46 nm yields an additional gain in energy of 0.013 eV per formula unit. (The formation energy of the most stable nanotube is 1.36 eV/SrTiO3.) Because of increase in the Ti–O bond covalency in the outer shells, SrTiO3 nanotubes can demonstrate an enhancement of their adsorption properties. Quantum confinement leads to a widening of the energy band gap of single-walled SrT…
Highly stable and porous porphyrin-based zirconium and hafnium phosphonates – electron crystallography as an important tool for structure elucidation
2018
The Ni-metallated porphyrin-based tetraphosphonic acid (Ni-tetra(4-phosphonophenyl)porphyrin, Ni-H8TPPP) was used for the synthesis of highly porous metal phosphonates containing the tetravalent cations Zr4+ and Hf4+. The compounds were thoroughly characterized regarding their sorption properties towards N2 and H2O as well as thermal and chemical stability. During the synthesis optimization the reaction time could be substantially decreased under stirring from 24 to 3 h in glass vials. M-CAU-30, [M2(Ni-H2TPPP)(OH/F)2]·H2O (M = Zr, Hf) shows exceptionally high specific surface areas for metal phosphonates of aBET = 1070 and 1030 m2 g-1 for Zr- and Hf-CAU-30, respectively, which are very clos…
Disentangling the Mn moments on different sublattices in the half-metallic ferrimagnet Mn3−xCoxGa
2011
Ferrimagnetic Mn3−xCoxGa compounds have been investigated by magnetic circular dichroism in x-ray absorption (XMCD). Compounds with x>0.5 crystallize in the CuHg2Ti structure. A tetragonal distortion of the cubic structure occurs for x≤0.5. For the cubic phase, magnetometry reveals a linearly increasing magnetization of 2x Bohr magnetons per formula unit obeying the generalized Slater–Pauling rule. XMCD confirms the ferrimagnetic character with Mn atoms occupying two different sublattices with antiparallel spin orientation and different degrees of spin localization and identifies the region 0.6<x≤0.8 as most promising for a high spin polarization at the Fermi level. Individual Mn moments on…