Journal Article

PUBDB-2023-07614

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Twisted [C$_2$O$_5$]$^{2−}$-groups in Ba[C$_2$O$_5$] pyrocarbonate

Spahr, D. (Corresponding author)Extern* ; Bayarjargal, L. ; Haussühl, E. ; Luchitskaia, R. ; Friedrich, A.Extern* ; Milman, V. ; Fedotenko, T.DESY* ; Winkler, B.Extern*

2023
Soc. Cambridge

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Please use a persistent id in citations: doi:10.1039/D3CC03324D

Abstract: The inorganic pyrocarbonate salt Ba[C$_2$O$_5$] contains twisted pyrocarbonate anions ([C$_2$O$_5$]$^{2−}$), an atomic arrangement previously not observed in other pyrocarbonates. This unexpected additional structural degree of freedom points towards an enlarged chemical variability in this novel group of compounds. Ba[C$_2$O$_5$] was synthesized in a laser-heated diamond anvil cell at 30(2) GPa by heating a mixture of Ba[CO$_3$] + CO$_2$ to ≈ 1500(200) K. Its crystal structure was solved from single crystal synchrotron X-ray diffraction data and confirmed by density functional theory-based calculations. The two planar [CO$_3$]$^{2−}$-groups of the [C$_2$O$_5$]$^{2−}$-anion are strongly twisted around the bridging oxygen atom. Ba[C$_2$O$_5$] has been observed in the pressure range of 5–30 GPa, where its symmetry is $P6/m$ with $Z=$12.

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Contributing Institute(s):

1. 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)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)

Appears in the scientific report 2023

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Web of Science Core Collection

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