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@ARTICLE{Gatta:190053,
      author       = {Gatta, G. Diego and Danisi, Rosa M. and Adamo, Ilaria and
                      Meven, Martin and Diella, Valeria},
      title        = {{A} single-crystal neutron and {X}-ray diffraction study of
                      elbaite},
      journal      = {Physics and chemistry of minerals},
      volume       = {39},
      number       = {7},
      issn         = {1432-2021},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {FZJ-2015-03012},
      pages        = {577 - 588},
      year         = {2012},
      abstract     = {The crystal chemistry and crystal structure of gem-quality
                      elbaite from the Pederneira mine, São José da Safira,
                      Minas Gerais, Brazil, were investigated by electron
                      microprobe analysis in wavelength dispersive mode,
                      un-polarized Fourier transform infrared spectroscopy,
                      single-crystal neutron and X-ray diffraction. The average
                      chemical formula of the sample resulted X
                      (Na0.73Ca0.06□0.21) Y (Al1.24Li1.02Fe0.41Mn0.18Mg0.07) Z
                      Al6T Si6O18B (BO3)3V (OH)3W (OH0.46F0.54) and the chemical
                      analysis showed an almost homogeneous distribution of the
                      principal elements over the crystal, with significant
                      amounts of Fe $(wt\%$ FeO ~ 3.1) and Mn $(wt\%$ MnO ~ 1.3)
                      which substitute YAl. The infrared spectrum over the
                      diagnostic range of fundamental hydroxyl stretching
                      vibrations is characterized by three strong absorption bands
                      at 3,591 (ν1), 3,562 (ν2), and 3,491 (ν3) cm−1,
                      respectively. The neutron structure refinement showed: (a)
                      the presence of boron at the B site only and (b) the absence
                      (at a significant level) of aluminum at the T site, which
                      appears to be fully occupied by silicon. Only one proton
                      site was successfully located. The H bond configuration is
                      described with O3 as “donor” and O5 as “acceptor.”
                      The O3–H bond distance corrected for “riding motion”
                      is 0.9834 Å, and H···O5 = 2.238(7) Å, O3···O5 =
                      3.152(4) Å and O3–H···O5 = 157.7(5)°. The reasons of
                      the positional disorder at the O1 and O2 sites, observed in
                      both neutron and X-ray refinements, are discussed.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / JCNS-2},
      ddc          = {550},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-54G24},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000305476900006},
      doi          = {10.1007/s00269-012-0513-0},
      url          = {https://juser.fz-juelich.de/record/190053},
}