GLORIA

GEOMAR Library Ocean Research Information Access

feed icon rss

Ihre E-Mail wurde erfolgreich gesendet. Bitte prüfen Sie Ihren Maileingang.

Leider ist ein Fehler beim E-Mail-Versand aufgetreten. Bitte versuchen Sie es erneut.

Vorgang fortführen?

Exportieren
Filter
  • 2000-2004  (3)
  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Physics and chemistry of minerals 27 (2000), S. 258-269 
    ISSN: 1432-2021
    Schlagwort(e): Key words Chlorites ; Iron lattice sites ; Mössbauer spectroscopy ; Molecular orbital calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: Abstract  The different Fe2+ lattice sites in iron-rich chlorites have been characterized by Mössbauer spectroscopy and molecular orbital calculations in local density approximation. The Mössbauer measurements were recorded at 77 K within a small velocity range (±3.5 mm s−1) to provide high energy resolution. Additionally, measurements were recorded in a wider velocity range (±10.5 mm s−1) at temperatures of 140, 200, and 250 K in an applied field (7 T) parallel to the γ-beam. The zero-field spectra were analyzed with discrete Lorentzian-shaped quadrupole doublets to account for the Fe2+ sites M1, M2, and M3 and with a quadrupole distribution for Fe3+ sites. Such a procedure is justified by the results obtained from MO calculations, which reveal that different anion (OH−) distributions in the first coordination sphere of M1, M2, and M3 positions have more influence on the Fe2+ quadrupole splitting than cationic disorder. The spectra recorded in applied field were analyzed in the spin-Hamiltonian approximation, yielding a negative sign for the electric field gradient (efg) of Fe2+ in the M1, M2, and M3 positions. The results of the MO calculations are in quantitative agreement with experiment and reveal that differences in the quadrupole splittings (ΔE Q ), their temperature dependence and in the isomer shifts (δ) of Fe2+ in M1, M2, and M3 positions can theoretically by justified. Therefore, the combined Mössbauer and MO investigation shows that the three Fe2+ lattice sites in the chlorites investigated here can be discriminated according to their ΔE Q -δ parameter pairs. With the calculated average iron-oxygen bond strength, the MO study provides an explanation for the observed trend that the population of the three lattice sites by Fe2+ increases according to the relation M1 〈 M2 〈 M3.
    Materialart: Digitale Medien
    Standort Signatur Einschränkungen Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Physics and chemistry of minerals 27 (2000), S. 694-702 
    ISSN: 1432-2021
    Schlagwort(e): Key words Vivianite ; Molecular orbital calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: Abstract  The electronic and magnetic structure of the octahydrophosphate vivianite, Fe3(PO4)2·8H2O, has been investigated by cluster molecular orbital calculations in local spin density approximation. Optical and Mössbauer spectra are well reproduced by the calculations, and the differences between the two iron sites can be correlated with differences in the geometrical structure of the first coordination sphere. The spin structure within the crystallographic ac plane is derived and explained on the basis of different superexchange pathways via edges of the phosphate tetrahedra. The calculations demonstrate that quite large clusters (up to 118 atoms) are necessary to arrive at reliable results.
    Materialart: Digitale Medien
    Standort Signatur Einschränkungen Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 3
    Digitale Medien
    Digitale Medien
    Springer
    Physics and chemistry of minerals 27 (2000), S. 419-429 
    ISSN: 1432-2021
    Schlagwort(e): Key words Barbosalite ; Iron phosphate ; Structure refinement ; Mössbauer spectroscopy
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: Abstract  Natural barbosalite Fe2+Fe3+ 2 (PO4)2(OH)2 from Bull Moose Mine, South Dakota, U.S.A., having ideal composition, was investigated with single crystal X-ray diffraction techniques, Mössbauer spectroscopy and SQUID magnetometry to redetermine crystal structure, valence state of iron and evolution of 57Fe Mössbauer parameter and to propose the magnetic structure at low temperatures. At 298 K the title compound is monoclinic, space group P21/n, a o  = 7.3294(16) Å, b o  = 7.4921(17) Å, c o  = 7.4148 (18) Å, β = 118.43(3)°, Z = 2. No crystallographic phase transition was observed between 298 K and 110 K. Slight discontinuities in the temperature dependence of lattice parameters and bond angles in the range between 150 K and 180 K are ascribed to the magnetic phase transition of the title compound. At 298 K the Mössbauer spectrum of the barbosalite shows two paramagnetic components, typical for Fe2+ and Fe3+ in octahedral coordination; the area ratio Fe3+/Fe2+ is exactly two, corresponding to the ideal value. Both the Fe2+ and the Fe3+ sublattice order magnetically below 173 K and exhibit a fully developed magnetic pattern at 160 K. The electric field gradient at the Fe2+ site is distorted from axial symmetry with the direction of the magnetic field nearly perpendicular to Vzz, the main component of the electric field gradient. The temperature dependent magnetic susceptibility exhibits strong antiferromagnetic ordering within the corner-sharing Fe3+-chains parallel to [101], whereas ferromagnetic coupling is assumed within the face-sharing [1 1 0] and [−1 1 0] Fe3+-Fe2+-Fe3+ trimer, connecting the Fe3+-chains to each other.
    Materialart: Digitale Medien
    Standort Signatur Einschränkungen Verfügbarkeit
    BibTip Andere fanden auch interessant ...
Schließen ⊗
Diese Webseite nutzt Cookies und das Analyse-Tool Matomo. Weitere Informationen finden Sie hier...