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@ARTICLE{Gatta:859490,
      author       = {Gatta, G. Diego and Vignola, Pietro and Rotiroti, Nicola
                      and Meven, Martin},
      title        = {{H}-bonding in lazulite: a single-crystal neutron
                      diffraction study at 298 and 3 {K}},
      journal      = {Physics and chemistry of minerals},
      volume       = {46},
      number       = {5},
      issn         = {1432-2021},
      address      = {Heidelberg},
      publisher    = {Springer},
      reportid     = {FZJ-2019-00343},
      pages        = {449-458},
      year         = {2019},
      abstract     = {The crystal structure and crystal chemistry of a lazulite
                      from Crosscut Creek (Kulan Camp area, Dawson mining
                      district, Yukon, Canada) was investigated by electron
                      microprobe analysis in wavelength-dispersive mode (EMPA) and
                      single-crystal neutron diffraction at 298 and 3 K. Its
                      empirical formula, based on EMPA data, is:
                      (Mg0.871Fe0.127)Σ0.998Al2.030(P1.985Ti0.008Si0.007O4)2(OH)2.
                      The neutron diffraction experiments at room and low T proved
                      that the H-free structural model of lazulite previously
                      reported, on the basis of X-ray structure refinement, is
                      correct: the building unit of the lazulite structure
                      consists of a group of three face-sharing (Al-octahedron) +
                      (Mg,Fe-octahedron) + (Al-octahedron), connected to the
                      adjacent one via a corner-shared OH-group and two
                      corner-shared oxygen sites of the P-tetrahedron, to form a
                      dense 3D-edifice. Only one crystallographically independent
                      H site occurs in the structure of lazulite, forming a
                      hydroxyl group with the O5 oxygen, with O5–H = 0.9997 Å
                      at room temperature (corrected for riding motion effect).
                      The H-bonding scheme in the structure of lazulite is now
                      well defined: a bifurcated bonding scheme occurs with the O4
                      and O2 oxygen sites as acceptors. The two H-bonds are
                      energetically different, as shown by their bonding geometry:
                      the H-bond with the O2 site as acceptor is energetically
                      more favorable, being O5–H···O2 = 152.67(9)°,
                      O5···O2 = 3.014(1) Å and H···O2 = 2.114(1) Å,
                      whereas that with O4 as acceptor is energetically more
                      costly, being O5–H···O4 = 135.73(8)°, O5···O4 =
                      3.156(1) Å and H···O4 = 2.383(1) Å, at room
                      temperature. No T-induced phase transition occurs within the
                      T-range investigated. At low temperature, the O5–H···O2
                      bond is virtually identical to the room-T one, whereas the
                      effects of T on O5–H···O4 are more pronounced, with
                      significant differences of the Odonor···Oacceptor and
                      H···Oacceptor distances. The experimental findings of
                      this study do not support the occurrence of HPO4 or H2PO4
                      units into the structure of lazulite, recently reported on
                      the basis of infrared and Raman spectra.},
      cin          = {JCNS-FRM-II / JCNS-2 / MLZ},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106 / I:(DE-588b)4597118-3},
      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:000466218200002},
      doi          = {10.1007/s00269-018-1015-5},
      url          = {https://juser.fz-juelich.de/record/859490},
}