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@ARTICLE{Bayarjargal:622208,
      author       = {Bayarjargal, Lkhamsuren and Spahr, Dominik and Bykova,
                      Elena and Wang, Yu and Giordano, Nico and Milman, Victor and
                      Winkler, Björn},
      title        = {{H}igh-{P}ressure {S}ynthesis of an {I}ron {C}arbonate,
                      ${F}e_2[{CO}_3]_3$},
      journal      = {Inorganic chemistry},
      volume       = {63},
      number       = {45},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2025-00246},
      pages        = {21637-21644},
      year         = {2024},
      note         = {DFG (projects BA4020 and WI1232)},
      abstract     = {We synthesized an iron carbonate, Fe$_2^{3+}$[CO$_3$]$_3$,
                      by reacting Fe$_2$O$_3$ with CO$_2$ at high temperatures and
                      pressures of approximately 33(3) GPa. The structure was
                      solved by single-crystal X-ray diffraction. Full geometry
                      optimizations based on density functional theory reproduced
                      the crystal structure. This compound crystallizes in the
                      monoclinic space group P2$_1$/n. The characteristic feature
                      of the Fe$_2^{3+}$[CO$_3$]$_3$-structure is the presence of
                      7- and 8-fold coordinated trivalent cations and noncoplanar
                      [CO$_3$]$^{2–}$ groups. The normals of the
                      [CO$_3$]$^{2–}$ groups point in four different directions.
                      The bulk modulus of Fe$_2$[CO$_3$]$_3$ is K$_0$ = 138(34)GPa
                      (when K$_p$ is fixed to 4). While previous studies have
                      shown that siderite, Fe$^{2+}$CO$_3$ decomposes at lower
                      mantle conditions (pressures between 20 and 50 GPa and high
                      temperatures), Fe$_2^{3+}$[CO$_3$]$_3$ may be stable around
                      33(3) GPa and up to 2600(300) K. Iron carbonates with
                      Fe$^{3+}$ are therefore more likely present at lower mantle
                      conditions than carbonates containing Fe$^{2+}$.},
      cin          = {DOOR ; HAS-User / FS-PETRA-D},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-D-20210408},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3) / DFG project
                      G:(GEPRIS)264049573 - Carbonate und Schock-Kompression:
                      Stabilität, Phasentransformation und chemische Reaktionen
                      mit Silikaten (264049573)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)264049573},
      experiment   = {EXP:(DE-H253)P-P02.2-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:39466183},
      UT           = {WOS:001344019200001},
      doi          = {10.1021/acs.inorgchem.4c03177},
      url          = {https://bib-pubdb1.desy.de/record/622208},
}