Search results for "Octahedron"
showing 10 items of 405 documents
Structure and phase transitions in guanidinium halogenobismuthates(III)
2001
Abstract Differential scanning calorimetry (DSC), dilatometric and dielectric measurements have been used to study the phase transitions in [C(NH2)3]3BiBr6. The [C(NH2)3]3BiBr6 crystal undergoes four phase transitions: at 419, 429, 475 and 495 K (on heating). The high-temperature phase transition is clearly of first-order type and its high entropy effect allows classifying it as of the order–disorder type. X-ray diffraction studies showed that [C(NH2)3]3BiBr6 crystallises in monoclinic, centrosymmetric space group, C2/c. The anionic sublattice is composed of isolated BiBr63− octahedra. The infrared between 100 and 350 K and Raman spectra at room temperature in the frequency range related to…
High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].
2006
The structure of N,N-dimethylethylenediammonium pentachloroantimonate(III), [(CH3)2NH(CH2)2NH3][SbCl5], NNDP, was investigated at 100 and 15 K at ambient pressure, as well as at pressures up to 4.00 GPa at room temperature in the diamond-anvil cell. The stable structure at low temperatures and low pressures consists of isolated [SbCl5]2- anions and [(CH3)2NH(CH2)2NH3]2+ cations. The inorganic anions have a distorted square pyramidal geometry. They are arranged in linear chains parallel to the c axis. In contrast to the low-temperature studies, where no phase transition was detected, pressure induces a P2(1)/c --P2(1)/n phase transition between 0.55 and 1.00 GPa, accompanied by a doubling of…
PHASE TRANSITIONS IN HALOGENOANTIMONATE(V) CRYSTALS: [N(CH3)4]SbCl6 AND [N(C2H5)4]SbCl6
1998
Abstract New crystals of the family of alkylammonium chloroantimonates(V), [N(CH 3 ) 4 ]SbCl 6 and [N(C 2 H 5 ) 4 ]SbCl 6 , have been grown and systematically studied. X-ray studies show that [N(C 2 H 5 ) 4 ]SbCl 6 is composed of isolated cations and ideal SbCl 6 − octahedra. Differential scanning calorimetry, dilatometric and dielectric measurements reveal structural phase transitions in [N(CH 3 ) 4 ]SbCl 6 and [N(C 2 H 5 ) 4 ]SbCl 6 of first order at 236 and 345 K, respectively. The measurements of 1 H-NMR spin-lattice relaxation times, T 1 , show that mechanism of the phase transitions in [N(CH 3 ) 4 ]SbCl 6 and [N(C 2 H 5 ) 4 ]SbCl 6 is due to the reorientations of the tetraalkylammoniu…
Spectroscopy of XY5Z (C4v) Molecules: A Tensorial Formalism Adapted to the O(3) ⊃ Oh ⊃ C4v Chain
2000
Abstract A tensorial formalism adapted to the case of XY 5 Z symmetric tops has been developed as an extension of the usual one for the octahedral molecules. We use the O (3) ⊃ O h ⊃ C 4 v group chain. All the coupling coefficients and formulas for the computation of matrix elements are given for this chain. Such relations are also deduced in the C 4 v group itself.
EXAFS study of mixed nickel molybdenum oxide thin films at the Ni and Mo K-edges
2004
Mixed nickel molybdenum oxide thin films were produced by DC magnetron co-sputtering technique with the nickel content about 8, 16 and 25 at%. X-ray absorption spectroscopy at the Ni and Mo K-edges was used to study the local atomic structure in the films. The best-fit analysis of the EXAFS signals suggests that (i) the films are amorphous, except for the highest nickel content (25 at%), at which a segregation of NiO phase was observed; (ii) nickel and molybdenum atoms are octahedrally coordinated by oxygen atoms. Opposite to the NiO6 octahedra, the MoO6 octahedra are strongly distorted, that results in an existence of two groups of oxygen atoms—four nearest at B1.76 ( A and two distant at …
Aluminum cluster anions: Photoelectron spectroscopy andab initiosimulations
2000
Atomic structures and geometries, electronic structure, and temperature-dependent photoelectron spectra of ${\mathrm{Al}}_{N}^{\ensuremath{-}} (N=19\ensuremath{-}102)$ clusters are studied both theoretically via ab initio local-density-functional simulations, and experimentally with high-resolution measurements. The use of a theoretically well-defined energy shift in conjunction with a generalized Koopmans' theorem enables direct comparisons between the calculated density of states and the experimental photoelectron spectrum. Such comparisons, using photoelectron spectra calculated for various relaxed cluster geometries, enables a determination of the optimal structures of the clusters. The…
Highly-spherical Top Data System (HTDS) software for spectrum simulation of octahedral XY6 molecules
2000
Abstract The Spherical Top Data System (STDS) program suite developed in Dijon has been extended into two directions. First, the vibrational extrapolation is now possible for any kind of polyad scheme, this one being fully specified in the input parameters of the programs for hamiltonian and transition moment model calculations. This was not the case of the preceding version which was based on the polyad scheme of methane. Secondly, it is now possible to study any band and polyad of XY 6 molecule for which a complete treatment in the O h group is made. Up to now, only some vibrational levels of these molecules ( F 1u levels in particular) could be studied using equivalences with the T d gro…
High-resolution FTIR spectrum and analysis of the ν2+ν4 combination band of 32SF6
2003
Abstract The spectroscopic knowledge of sulfur hexafluoride, which is necessary for a correct remote sensing and monitoring of this species in the Earth’s atmosphere, is still very partial. In particular, the hot bands in the strongly absorbing ν 3 region (near 948 cm −1 ) have not been analyzed yet. Their study implies the analysis of many vibrational levels and thus the spectroscopy of various fundamental, harmonic, and combination bands. The present work is a new contribution to this topic, concerning the ν 2 + ν 4 combination band. The FTIR spectrum of this region has been recorded at room temperature with a resolution of 0.002 cm −1 . The data have been analyzed thanks to the HTDS soft…
Metal valence states inEu0.7NbO3,EuNbO3,andEu2Nb5O9by TB-LMTO-ASA band-structure calculations and resonant photoemission spectroscopy
1998
The electronic structures of ${\mathrm{Eu}}_{2}{\mathrm{Nb}}_{5}{\mathrm{O}}_{9},$ ${\mathrm{EuNbO}}_{3},$ and ${\mathrm{Eu}}_{0.7}{\mathrm{NbO}}_{3}$ have been investigated by photoemission and total-yield spectroscopy with synchrotron radiation, and in the case of ${\mathrm{Eu}}_{2}{\mathrm{Nb}}_{5}{\mathrm{O}}_{9}$ by tight-binding linear muffin-tin orbital (LMTO) band-structure calculations. A central question for reduced europium niobates is that of the valence of Eu and Nb. Both europium and niobium atoms can appear in different valence states so that various electronic configurations in the title compounds are possible. For this reason, the valence band was studied by the resonant Eu…
Temperature- and pressure-dependent structural study of {Fe(pmd) 2[Ag(CN)2 ]2}n spin-crossover compound by neutron Laue diffraction
2014
The effect of pressure (up to 0.17GPa) on the spin-crossover compound {Fe(pmd)2[Ag(CN)2]2} n [orthorhombic isomer (II), pmd = pyrimidine] has been investigated by temperature- and pressure-dependent neutron Laue diffraction and magnetometry. The cooperative high-spin ↔ low-spin transition, centred at ca 180K at ambient pressure, is shifted to higher temperatures as pressure is applied, showing a moderate sensitivity of the compound to pressure, since the spin transition is displaced by ca 140KGPa-1. The space-group symmetry (orthorhombic Pccn) remains unchanged over the pressure-temperature (P-T) range studied. The main structural consequence of the high-spin to low-spin transition is the c…