On the complex Hbonding network in paravauxite, Fe2+Al2(PO4)2(OH)2·8H2O: A singlecrystal neutron diffraction study (Articolo in rivista)

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  • On the complex Hbonding network in paravauxite, Fe2+Al2(PO4)2(OH)2·8H2O: A singlecrystal neutron diffraction study (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1180/minmag.2014.078.4.05 ? (literal)
Alternative label
  • Gatta G.D.? Vignola P.? Meven M. (2014)
    On the complex Hbonding network in paravauxite, Fe2+Al2(PO4)2(OH)2·8H2O: A singlecrystal neutron diffraction study
    in Mineralogical magazine (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Gatta G.D.? Vignola P.? Meven M. (literal)
Pagina inizio
  • 841 (literal)
Pagina fine
  • 850 (literal)
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  • 78 (literal)
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  • 10 (literal)
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  • 4 (literal)
Note
  • Scopu (literal)
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  • Dipartimento di Scienze della Terra, Università Degli Studi di Milano, Via Botticelli 23, Milan, I20133, Italy? CNRIstituto di Cristallografia, Sede di Bari, Via G. Amendola 122/o, Bari, I70126, Italy? CNRIstituto per la Dinamica Dei Processi Ambientali, Via M. Bianco 9, Milan, I20131, Italy? Institut für Kristallographie, RWTH Aachen at Heinz MaierLeibnitz Zentrum (MLZ), Lichtenbergstasse 1, Garching, D85748, Germany? Jülich Centre for Neutron Science (JCNS), Heinz MaierLeibnitz Zentrum (MLZ), Forschungszentrum Jülich GmbH, Lichtenbergstrasse 1, Garching, D85747, Germany (literal)
Titolo
  • On the complex Hbonding network in paravauxite, Fe2+Al2(PO4)2(OH)2·8H2O: A singlecrystal neutron diffraction study (literal)
Abstract
  • The crystal structure and the chemical composition of a paravauxite from the Siglo Veinte Mine, Llallagua, Bustillo Province, Potosi Department, Bolivia [Fe(Fe2+ 0.916Mn2+ 0.016Mg0.064Ca0.002)S0.998 Al(1)Al(2)Al2.005 P(P1.998Si0.002)S2O8(OH)2·8H2O, a = 5.242(1) A? , b = 10.569(2) A ? , c = 6.970(2) A ? , a = 106.78(3)º, b = 110.81(2)º and g = 72.29(2)º, space group P1¯], was investigated by single-crystal neutron diffraction and electron microprobe analysis in wavelength-dispersive mode. Neutron-intensity data were collected at 293 K and anisotropic structure refinement was performed. At the end of the refinement no peak larger than ?1.3 fm/A ? 3 was present in the final difference-Fourier map of the nuclear density. The final statistical index was R1 = 0.0495 for 194 refined parameters and 1678 unique reflections with Fo > 4s(Fo). Eleven independent H sites (i.e. H(1), H(2), H(3), H(4A), H(4B), H(5), H(6), H(7), H(8), H(9A) and H(9B)), all at ~1 A ? from the respective O sites, were located successfully. H(4A) and H(4B) and H(9A) and H(9B) are two mutually exclusive subsite couples only 0.4?0.6 A ? apart. The complex H-bonding scheme in the paravauxite structure is now well defined and 12 independent H bonds, with an energetically favourable bonding configuration, are described. A comparison between the previous experimental findings based on Raman and infrared spectroscopy and those obtained in this present study is carried out. Paravauxite provides the rare opportunity to investigate the H-bond configuration of coexisting hydroxyl groups and H2O molecules in minerals by single-crystal neutron diffraction. H2O is present as zeolitic (i.e. lying in the cavities) and non-zeolitic H2O (i.e. bonded to Al or Fe to form Al or Fe octahedra). (literal)
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