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@ARTICLE{Huittinen:845786,
      author       = {Huittinen, Nina and Scheinost, Andreas C. and Ji, Yaqi and
                      Kowalski, Piotr and Arinicheva, Yulia and Wilden, Andreas
                      and Neumeier, Stefan and Stumpf, Thorsten},
      title        = {{A} {S}pectroscopic and {C}omputational {S}tudy of {C}m 3+
                      {I}ncorporation in {L}anthanide {P}hosphate {R}habdophane
                      ({L}n{PO} 4 ·0.67{H}2{O}) and {M}onazite ({L}n{PO}4 )},
      journal      = {Inorganic chemistry},
      volume       = {57},
      number       = {11},
      issn         = {1520-510X},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2018-02993},
      pages        = {6252–6265},
      year         = {2018},
      abstract     = {This study investigates the incorporation of the minor
                      actinide curium (Cm3+) in a series of synthetic La1-xGdxPO4
                      (x = 0, 0.24, 0.54, 0.83, 1) monazite and rhabdophane solid
                      solutions. To obtain information of the incorporation
                      process on the molecular scale and to understand the
                      distribution of the dopant in the synthetic phosphate
                      phases, combined time-resolved laser fluorescence
                      spectroscopy (TRLFS) and x-ray absorption fine structure
                      (XAFS) spectroscopy investigations have been conducted and
                      complemented with ab initio atomistic simulations. We found
                      that Cm3+ is incorporated in the monazite endmembers (LaPO4
                      and GdPO4) on one specific, highly ordered lattice site. The
                      intermediate solid solutions, however, display increasing
                      disorder around the Cm3+ dopant as a result of random
                      variations in nearest neighbor distances. In hydrated
                      rhabdophane, and especially its La-rich solid solutions,
                      Cm3+ is preferentially incorporated on non-hydrated lattice
                      sites. This site occupancy is not in agreement with the
                      hydrated rhabdophane structure, where two thirds of the
                      lattice sites are associated with water of hydration
                      (LnPO4·0.67H2O), implying that structural substitution
                      reactions cannot be predicted based on the structure of the
                      host matrix only.},
      cin          = {IEK-6 / IEK-1 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / I:(DE-Juel1)IEK-1-20101013 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / BMBF-02NUK021A
                      - Verbundprojekt Conditioning: Grundlegende Untersuchungen
                      zur Immobilisierung langlebiger Radionuklide mittels Einbau
                      in endlagerrelevante Keramiken; Teilprojekt A
                      (BMBF-02NUK021A) / Atomistic modeling of
                      radionuclide-bearing materials for safe management of high
                      level nuclear waste. $(jara0037_20181101)$ / Investigation
                      of the new materials for safe management of high level
                      nuclear waste. $(jara0038_20121101)$ / Investigation of the
                      new materials for safe management of high level nuclear
                      waste. $(jiek61_20131101)$},
      pid          = {G:(DE-HGF)POF3-161 / G:(DE-Juel1)BMBF-02NUK021A /
                      $G:(DE-Juel1)jara0037_20181101$ /
                      $G:(DE-Juel1)jara0038_20121101$ /
                      $G:(DE-Juel1)jiek61_20131101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29762025},
      UT           = {WOS:000434491700012},
      doi          = {10.1021/acs.inorgchem.8b00095},
      url          = {https://juser.fz-juelich.de/record/845786},
}