TY  - JOUR
AU  - Spahr, Dominik
AU  - Bykova, Elena
AU  - Bayarjargal, Lkhamsuren
AU  - Bykov, Maxim
AU  - Brüning, Lukas
AU  - Kovalev, Valentin
AU  - Milman, Victor
AU  - Giordano, Nico
AU  - Liermann, Hanns-Peter
AU  - Winkler, Björn
TI  - Crystal Structure of Carbonic Acid (H<sub>2</sub>CO<sub>3</sub>) at Elevated Pressures from Single‐Crystal Diffraction
JO  - Chemistry - a European journal
VL  - 31
IS  - 50
SN  - 0947-6539
CY  - Weinheim
PB  - Wiley-VCH
M1  - PUBDB-2025-03920
SP  - e202501964
PY  - 2025
N1  - 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. 
AB  - 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.  
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1002/chem.202501964
UR  - https://bib-pubdb1.desy.de/record/637930
ER  -