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  • neutron diffraction  (2)
  • 61.12.Gz  (1)
  • 1
    ISSN: 1572-879X
    Keywords: neutron diffraction ; adsorption ; BaX zeolite ; meta-xylene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The structure of BaX zeolite containing sorbed deuterated meta-xylene has been studied for two different coverages at 11 K by powder neutron diffraction. From the two refinements, we suggest a molecular model for the filling of the supercages. For up to two molecules per supercage, strong interactions are observed between the aromatic ring and the Ba2+ cation (d=2.44(1) Å), and between the methyl groups and the framework oxygens. When coverage is increased above two molecules per supercage, a significant molecular rearrangement is observed. The aromatic molecules reorient at a larger distance from the Ba2+ cations than at low coverage (d=2.75(1) Å), the interactions between the methyl groups and the framework are weakened, and a second crystallographic site for the xylene is observed. This site has lower occupancy and apparently is the less favoured one since the aromatic ring is 2.90(3) Å from the Ba2+ cation. From these results, we demonstrate that the crystallographic arrangement of the sorbate is strongly dependent on intermolecular interactions. When coverage increases, different molecular orientations are adopted in order to maximize methyl-methyl distances and thereby minimize the intermolecular repulsion.
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  • 2
    ISSN: 1434-6036
    Keywords: 61.12.Gz ; 61.66.Dk ; 75.25.+z ; 75.30.Hz ; 75.30.Mb
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Nuclear and magnetic structures of an annealed polycrystalline sample of the heavy-fermion compound CePd2Al3 prepared by arc-melting were investigated by neutron powder diffraction. The chemical structure corresponds well to the ordered hexagonal PrNi2Al3-type structure. The antiferromagnetic structure of CePd2Al3 with an ordered magnetic momentμ Ce=0.47(2)μ B at saturation is remarkably similar to that in the heavy fermion superconductor UPd2Al3. The additional incommensurate magnetic structures reported previously both for UPd2Al3 and CePd2Al3 are not observed in the present sample of CePd2Al3. At 1.4 K the magnetoresistivity of CePd2Al3 measured up to 14 T indicates only one field-induced phase transition at 3.0 T.
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  • 3
    ISSN: 0044-2313
    Keywords: Tetratrideuteroammin zinc diiodide ; neutron diffraction ; hydrogen bonds ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Neutron Powder Diffraction Measurements on [Zn(ND3)4]I2 at 1.5 K, 10 K, and 293 K: Hydrogen Bonds and Dynamic of ND3 MoleculesMicrocrystalline powder of [Zn(ND3)4]I2 can be prepared by the reaction of gaseous NH3 with dry ZnI2 at room temperature within 8 h. Neutron powder diffraction measurements at 1.5 K, 10 K and 293 K were used to localize all hydrogen atoms.Isolated [Zn(ND3)4]2+ tetrahedra are three dimensionally linked with 2- and 3-centre (bent and bifurcated) N—D … I--hydrogen bonds. Ammonia molecules are ordered at 1.5 K. Room temperature high thermal displacement parameters for D hint to the fact that NH3-dynamics take place.Lattice parameters 300 K [10 K; 1,5 K]: a = 10.3783(8) Å [10.3407(4) Å; 10.3381(5)], b = 7.5239(6) Å [7.3960(2) Å; 7.3935(4) Å], c = 13.088(1) Å [12.9731(4) Å; 12.9695(6) Å], space group: Pnma.
    Notes: Mikrokristalline Pulver von [Zn(ND3)4]I2 wurden durch tensieudiometrische Umsetzungen von gasförmigem NH3 mit trockenem ZnI2 bei Raumtemperatur innerhalb von 8 h erhalten. Neutronenpulverdiffraktionsmessungen bei 1,5 K, 10 K und 293 K ermöglichten die Lokalisierung aller Wasserstoffatome.Isolierte [Zn(ND3)4]2+-Tetraeder werden über 2 und 3-Zentren (gewinkelte und gegabelte) N—D … I--Wasserstoff-Brückenbindungen dreidimensional verknüpft. Die Ammoniakmoleküle sind bei 1,5 K geordnet. Bei Raumtemperatur weisen große thermische Auslenkungsparameter für D darauf hin, daß ND3-Bewegungen stattfinden.Gitterparameter 300 K [10 K; 1,5 K]: a = 10,3783(8) Å [10,3407(4) Å; 10,3381(5)], b = 7,5239(6) Å [7,3960(2) Å; 7,3935(4) Å], c = 13,088(1) Å [12,9731(4) Å; 12,9695(6) Å], Raumgruppe: Pnma.
    Additional Material: 6 Ill.
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