%0 Journal Article
%A Spahr, Dominik
%A Bykova, Elena
%A Bayarjargal, Lkhamsuren
%A Milman, Victor
%A Liermann, Hanns-Peter
%A Winkler, Björn
%T Single crystal diffraction study of Ba[H <sub>4</sub> C <sub>4</sub> O <sub>10</sub>][H <sub>3</sub> C <sub>4</sub> O <sub>10</sub>][H <sub>2</sub> CO <sub>3</sub> ][HCO <sub>3</sub> ], a hydrous mixed sp<sup>2</sup> /sp<sup>3</sup> -carbonate
%J Chemical communications
%V 61
%N 1
%@ 1359-7345
%C Cambridge
%I Soc.
%M PUBDB-2025-00370
%P 161-164
%D 2024
%Z DFG (projects WI1232, BA4020, FOR2125/CarboPaT and BY101/2-1)
%X We have synthesized the first hydrous sp3-carbonate by laser-heating Ba[CO<sub>3</sub>], CO<sub>2</sub> and H<sub>2</sub>O in a diamond anvil cell at 40(3) GPa. The crystal structure of Ba[H<sub>4</sub>C<sub>4</sub>O<sub>10</sub>][H<sub>3</sub>C<sub>4</sub>O<sub>10</sub>][H<sub>2</sub>CO<sub>3</sub>][HCO<sub>3</sub>] 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<sub>3</sub>]<sup>2−</sup>-groups and tetrahedrally coordinated carbon in [CO<sub>4</sub>]<sup>4−</sup>-groups. The [CO<sub>4</sub>]<sup>4−</sup>-groups polymerize by corner-sharing to form pyramidal [C<sub>4</sub>O<sub>10</sub>]<sup>4−</sup>-groups, which can bind three or four hydrogen atoms. As the pyramidal [C<sub>4</sub>O<sub>10</sub>]<sup>4−</sup>-groups are a constituent of several anhydrous sp<sup>3</sup>-carbonates, we now expect that further high-pressure hydrous carbonates can be obtained. 
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 39625072
%U <Go to ISI:>//WOS:001368267800001
%R 10.1039/D4CC04674A
%U https://bib-pubdb1.desy.de/record/622533