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@ARTICLE{Gatta:186695,
      author       = {Gatta, G. D. and Vignola, P. and Meven, Martin},
      title        = {{O}n the complex {H}-bonding network in paravauxite,
                      {F}e$^{2}$+{A}l$_{2}$({PO}$_{4}$)$_{2}$({OH})$_{2}$·8{H}$_{2}${O}:
                      {A} single-crystal neutron diffraction study},
      journal      = {Mineralogical magazine},
      volume       = {78},
      number       = {4},
      issn         = {0026-461X},
      address      = {Twickenham},
      publisher    = {Mineralogical Society of Great Britain and Ireland},
      reportid     = {FZJ-2015-00767},
      pages        = {841-850},
      year         = {2014},
      abstract     = {The crystal structure and the chemical composition of a
                      paravauxite from the Siglo Veinte Mine, Llallagua, Bustillo
                      Province, Potosi Department, Bolivia [Fe(Formula Formula
                      Mg0.064Ca0.002)Σ0.998Al(1)Al(2)Al2.005P(P1.998Si0.002)Σ2O8(OH)2·8H2O,
                      a = 5.242(1) Å, b = 10.569(2) Å, c = 6.970(2) Å, α =
                      106.78(3)°, β = 110.81(2)° and γ = 72.29(2)°, space
                      group P1İ], 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/ Å3 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 > 4σ(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 Å 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 Å 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).},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {550},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-54G24},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000344420600004},
      doi          = {10.1180/minmag.2014.078.4.05},
      url          = {https://juser.fz-juelich.de/record/186695},
}