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| Home > Publications database > Single crystal diffraction study of Ba$[H _4 C _4 O _{10}][H _3 C _4 O _{10}][H _2 CO _3 ][HCO _3 ]$, a hydrous mixed sp$^2$ /sp$^3$ -carbonate |
| Journal Article | PUBDB-2025-00370 |
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2024
Soc.
Cambridge
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Please use a persistent id in citations: doi:10.1039/D4CC04674A doi:10.3204/PUBDB-2025-00370
Abstract: We have synthesized the first hydrous sp3-carbonate by laser-heating Ba[CO$_3$], CO$_2$ and H$_2$O in a diamond anvil cell at 40(3) GPa. The crystal structure of Ba[H$_4$C$_4$O$_{10}$][H$_3$C$_4$O$_{10}$][H$_2$CO$_3$][HCO$_3$] was determined by synchrotron single crystal X-ray diffraction. The experiments were complemented by DFT-based calculations. This compound is the first example of a carbonate containing both trigonally-coordinated carbon in [CO$_3$]$^{2−}$-groups and tetrahedrally coordinated carbon in [CO$_4$]$^{4−}$-groups. The [CO$_4$]$^{4−}$-groups polymerize by corner-sharing to form pyramidal [C$_4$O$_{10}$]$^{4−}$-groups, which can bind three or four hydrogen atoms. As the pyramidal [C$_4$O$_{10}$]$^{4−}$-groups are a constituent of several anhydrous sp$^3$-carbonates, we now expect that further high-pressure hydrous carbonates can be obtained.
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