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@ARTICLE{Spahr:637930,
      author       = {Spahr, Dominik and Bykova, Elena and Bayarjargal,
                      Lkhamsuren and Bykov, Maxim and Brüning, Lukas and Kovalev,
                      Valentin and Milman, Victor and Giordano, Nico and Liermann,
                      Hanns-Peter and Winkler, Björn},
      title        = {{C}rystal {S}tructure of {C}arbonic {A}cid
                      ({H}$_2${CO}$_3$) at {E}levated {P}ressures from
                      {S}ingle‐{C}rystal {D}iffraction},
      journal      = {Chemistry - a European journal},
      volume       = {31},
      number       = {50},
      issn         = {0947-6539},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {PUBDB-2025-03920},
      pages        = {e202501964},
      year         = {2025},
      note         = {We gratefully acknowledge funding from the DFG (WI1232,
                      BA4020, and FOR2125/CarboPaT). E.B. and M.B. acknowledge the
                      support of the DFG Emmy-Noether Program (projects BY101/2-1
                      and BY112/2-1) and the Johanna-Quandt-Stiftung.},
      abstract     = {Single crystals of carbonic acid (H$_2$CO$_3$) were
                      synthesized in a laser-heated diamond anvil cell at moderate
                      pressures between 5 and 13 GPa by reacting H$_2$O with
                      CO$_2$. Its monoclinic crystal structure (P2$_1$/n with Z =
                      4) has been obtained from synchrotron single-crystal X-ray
                      diffraction experiments at ≈8 GPa. The positions of the
                      hydrogen atoms have been determined from the experimental
                      data. Density functional theory-based calculations in
                      combination with experimental Raman spectroscopy confirmed
                      the structural model derived from the diffraction data. This
                      is the first single-crystal structure solution of water-free
                      carbonic acid, H$_2$CO$_3$. The structural model provided
                      here differs from structural models reported earlier for
                      lower pressures derived from neutron powder diffraction
                      data.},
      cin          = {FS-PETRA-D / DOOR ; HAS-User},
      ddc          = {660},
      cid          = {I:(DE-H253)FS-PETRA-D-20210408 /
                      I:(DE-H253)HAS-User-20120731},
      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},
      doi          = {10.1002/chem.202501964},
      url          = {https://bib-pubdb1.desy.de/record/637930},
}