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@ARTICLE{Gatta:281806,
      author       = {Gatta, G. Diego and Redhammer, Günther J. and Guastoni,
                      Alessandro and Guastella, Giorgio and Meven, Martin and
                      Pavese, Alessandro},
      title        = {{H}-bonding scheme and cation partitioning in axinite: a
                      single-crystal neutron diffraction and {M}össbauer
                      spectroscopic study},
      journal      = {Physics and chemistry of minerals},
      volume       = {43},
      number       = {5},
      issn         = {1432-2021},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {FZJ-2016-01473},
      pages        = {341-352},
      year         = {2016},
      abstract     = {The crystal chemistry of a ferroaxinite from Colebrook
                      Hill, Rosebery district, Tasmania, Australia, was
                      investigated by electron microprobe analysis in
                      wavelength-dispersive mode, inductively coupled
                      plasma–atomic emission spectroscopy (ICP–AES), 57Fe
                      Mössbauer spectroscopy and single-crystal neutron
                      diffraction at 293K. The chemical formula obtained on the
                      basis of the ICP–AES data is the following: $X1,X2^Ca4.03$
                      $Y^(Mn0.42Mg0.23Fe2+1.39)_Σ2.04$
                      $Z1,Z2^(Fe3+0.15Al3.55Ti0.12)_Σ3.82$
                      $T1,T2,T3,T4^(Ti0.03Si7.97)_Σ8$ $T5^B1.96O30(OH)_2.18.The$
                      57Fe Mössbauer spectrum shows unambiguously the occurrence
                      of Fe2+ and Fe3+ in octahedral coordination only, with
                      Fe2+/Fe3+=9:1. The neutron structure refinement provides a
                      structure model in general agreement with the previous
                      experimental findings: the tetrahedral T1, T2, T3 and T4
                      sites are fully occupied by Si, whereas the T5 site is fully
                      occupied by B, with no evidence of Si at the T5, or Al or
                      Fe3+ at the T1–T5 sites. The structural and chemical data
                      of this study suggest that the amount of B in ferroaxinite
                      is that expected from the ideal stoichiometry: 2 a.p.f.u.
                      (for 32 O). The atomic distribution among the X1, X2, Y, Z1
                      and Z2 sites obtained by neutron structure refinement is in
                      good agreement with that based on the ICP–AES data. For
                      the first time, an unambiguous localization of the H site is
                      obtained, which forms a hydroxyl group with the oxygen atom
                      at the O16 site as donor. The H-bonding scheme in axinite
                      structure is now fully described: the O16–H distance
                      (corrected for riding motion effect) is 0.991(1)Å and an
                      asymmetric bifurcated bonding configuration occurs, with O5
                      and O13 as acceptors [i.e. with O16···O5=3.096(1)Å,
                      H···O5=2.450(1)Å and O16–H···O5=123.9(1)°;
                      O16···O13=2.777(1)Å, H···O13=1.914(1)Å and
                      O16–H···O13=146.9(1)°].},
      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          = {6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623)
                      / 6G15 - FRM II / MLZ (POF3-6G15)},
      pid          = {G:(DE-HGF)POF3-6G4 / G:(DE-HGF)POF3-6G15},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000377459200003},
      doi          = {10.1007/s00269-015-0798-x},
      url          = {https://juser.fz-juelich.de/record/281806},
}