Journal Article

PUBDB-2025-03920

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Crystal Structure of Carbonic Acid (H$_2$CO$_3$) at Elevated Pressures from Single‐Crystal Diffraction

Spahr, D. (Corresponding author)Extern* ; Bykova, E.Extern* ; Bayarjargal, L. ; Bykov, M.Extern* ; Brüning, L.Extern* ; Kovalev, V.Extern* ; Milman, V. ; Giordano, N.DESY* ; Liermann, H.-P.XFEL.EU*DESY* ; Winkler, B.Extern*

2025
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/chem.202501964  doi:10.3204/PUBDB-2025-03920

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.

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.

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Contributing Institute(s):

1. PETRA-D (FS-PETRA-D)
2. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project G:(GEPRIS)264049573 - Carbonate und Schock-Kompression: Stabilität, Phasentransformation und chemische Reaktionen mit Silikaten (264049573) (264049573)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)

Appears in the scientific report 2025

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Database coverage:
; ; ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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