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@ARTICLE{Sinmyo:201449,
      author       = {Sinmyo, Ryosuke and Bykova, Elena and McCammon, Catherine
                      and Kupenko, Ilya and Potapkin, Vasily and Dubrovinsky,
                      Leonid},
      title        = {{C}rystal chemistry of {F}e$^{3+}$-bearing ({M}g,
                      {F}e){S}i{O}$_{3}$ perovskite: a single-crystal {X}-ray
                      diffraction study},
      journal      = {Physics and chemistry of minerals},
      volume       = {41},
      number       = {6},
      issn         = {1432-2021},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {FZJ-2015-03744},
      pages        = {409 - 417},
      year         = {2014},
      abstract     = {Magnesium silicate perovskite is the predominant phase in
                      the Earth’s lower mantle, and it is well known that
                      incorporation of iron has a strong effect on its crystal
                      structure and physical properties. To constrain the crystal
                      chemistry of (Mg, Fe)SiO3 perovskite more accurately, we
                      synthesized single crystals of
                      Mg0.946(17)Fe0.056(12)Si0.997(16)O3 perovskite at 26 GPa and
                      2,073 K using a multianvil press and investigated its
                      crystal structure, oxidation state and iron-site occupancy
                      using single-crystal X-ray diffraction and energy-domain
                      Synchrotron Mössbauer Source spectroscopy. Single-crystal
                      refinements indicate that all iron (Fe2+ and Fe3+)
                      substitutes on the A-site only, where $Fe3+/ΣFe∼20\%$
                      based on Mössbauer spectroscopy. Charge balance likely
                      occurs through a small number of cation vacancies on either
                      the A- or the B-site. The octahedral tilt angle (Φ)
                      calculated for our sample from the refined atomic
                      coordinates is 20.3°, which is 2° higher than the value
                      calculated from the unit-cell parameters (a = 4.7877 Å, b =
                      4.9480 Å, c = 6.915 Å) which assumes undistorted
                      octahedra. A compilation of all available single-crystal
                      data (atomic coordinates) for (Mg, Fe)(Si, Al)O3 perovskite
                      from the literature shows a smooth increase of Φ with
                      composition that is independent of the nature of cation
                      substitution (e.g., Mg2+−Fe2+ or Mg2+Si4+−Fe3+Al3+
                      substitution mechanism), contrary to previous observations
                      based on unit-cell parameter calculations.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {550},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {422 - Spin-based and quantum information (POF2-422) / 424 -
                      Exploratory materials and phenomena (POF2-424) / 542 -
                      Neutrons (POF2-542) / 544 - In-house Research with PNI
                      (POF2-544) / 54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-422 / G:(DE-HGF)POF2-424 /
                      G:(DE-HGF)POF2-542 / G:(DE-HGF)POF2-544 /
                      G:(DE-HGF)POF2-54G24},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000337035400004},
      doi          = {10.1007/s00269-013-0639-8},
      url          = {https://juser.fz-juelich.de/record/201449},
}