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High-pressure synthesis of acentric sodium pyrocarbonate, Na 2 [C 2 O 5 ].

Authors :: Spahr D
Bayarjargal L
Bykov M
Brüning L
Reuter TH
Milman V
Liermann HP
Winkler B
Source :: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2023 Dec 19; Vol. 53 (1), pp. 40-44. Date of Electronic Publication: 2023 Dec 19.
Publication Year :: 2023
Abstract: The inorganic pyrocarbonate salt Na <subscript>2</subscript> [C <subscript>2</subscript> O <subscript>5</subscript> ] crystallizes in the acentric, monoclinic space group P 2 <subscript>1</subscript> with Z = 2. It contains monovalent alkali metal cations together with isolated pyrocarbonate anions. The [C <subscript>2</subscript> O <subscript>5</subscript> ] <superscript>2-</superscript> -groups consist of two planar [CO <subscript>3</subscript> ] <superscript>2-</superscript> -groups which are slightly tilted with respect to each other around the bridging oxygen atom. Na <subscript>2</subscript> [C <subscript>2</subscript> O <subscript>5</subscript> ] was synthesized in a laser-heated diamond anvil cell at 20(2) GPa by heating a mixture of Na <subscript>2</subscript> [CO <subscript>3</subscript> ] + CO <subscript>2</subscript> to ≈800(200) K. Its crystal structure was obtained by single crystal synchrotron X-ray diffraction and confirmed by density functional theory-based calculations in combination with Raman spectroscopy. Second harmonic generation measurements verified the acentric space group symmetry. The crystal structure is characterized by alternating layers of Na <superscript>+</superscript> -cations and [C <subscript>2</subscript> O <subscript>5</subscript> ] <superscript>2-</superscript> -complex anions.