%0 Journal Article
%A Spahr, Dominik
%A Bykova, Elena
%A Bayarjargal, Lkhamsuren
%A Bykov, Maxim
%A Brüning, Lukas
%A Kovalev, Valentin
%A Milman, Victor
%A Giordano, Nico
%A Liermann, Hanns-Peter
%A Winkler, Björn
%T Crystal Structure of Carbonic Acid (H<sub>2</sub>CO<sub>3</sub>) at Elevated Pressures from Single‐Crystal Diffraction
%J Chemistry - a European journal
%V 31
%N 50
%@ 0947-6539
%C Weinheim
%I Wiley-VCH
%M PUBDB-2025-03920
%P e202501964
%D 2025
%Z 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. 
%X Single crystals of carbonic acid (H<sub>2</sub>CO<sub>3</sub>) were synthesized in a laser-heated diamond anvil cell at moderate pressures between 5 and 13 GPa by reacting H<sub>2</sub>O with CO<sub>2</sub>. Its monoclinic crystal structure (P2<sub>1</sub>/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<sub>2</sub>CO<sub>3</sub>. The structural model provided here differs from structural models reported earlier for lower pressures derived from neutron powder diffraction data.  
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.1002/chem.202501964
%U https://bib-pubdb1.desy.de/record/637930