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B[μ-H(CO<sub>3</sub>)<sub>2</sub>]: An Acentric Boron Hydrogencarbonate with [μ-H(CO<sub>3</sub>)<sub>2</sub>]<sup>3-</sup> Complex Anions.

ABSTRACT: The hydrous borocarbonate B[μ-H(CO3)2] was synthesized in a laser-heated diamond anvil cell at moderate pressures (∼20 GPa) and temperatures (∼1500(200) K) by a reaction between B2O3, CO2 and H2O. The crystal structure was obtained from synchrotron single-crystal X-ray diffraction and confirmed by a combination of density functional theory (DFT) calculations and Raman spectroscopy. Second harmonic generation (SHG) measurements corroborated the acentric space group, while DFT calculations provided the complete SHG tensor. In the [μ-H(CO3)2]3- building block two [CO3]2- groups are connected by sharing a hydrogen atom, which is bound in a nearly linear and symmetric O-H-O arrangement. B[μ-H(CO3)2] is a hydrous borocarbonate without further cations, combining interesting chemical and physical properties such as symmetric hydrogen bonds and a significant SHG intensity.

SUBMITTER: Spahr D 

PROVIDER: S-EPMC12486196 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature

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B[μ-H(CO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;]: An Acentric Boron Hydrogencarbonate with [μ-H(CO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;]&lt;sup&gt;3-&lt;/sup&gt; Complex Anions.

Spahr Dominik D   Reuter Tim H TH   Bykova Elena E   Bayarjargal Lkhamsuren L   Brüning Lukas L   Kovalev Valentin V   Bykov Maxim M   Wedek Lena L   Milman Victor V   Wright Jonathan J   Winkler Björn B  

Inorganic chemistry 20250916 38

The hydrous borocarbonate B[μ-H(CO<sub>3</sub>)<sub>2</sub>] was synthesized in a laser-heated diamond anvil cell at moderate pressures (∼20 GPa) and temperatures (∼1500(200) K) by a reaction between B<sub>2</sub>O<sub>3</sub>, CO<sub>2</sub> and H<sub>2</sub>O. The crystal structure was obtained from synchrotron single-crystal X-ray diffraction and confirmed by a combination of density functional theory (DFT) calculations and Raman spectroscopy. Second harmonic generation (SHG) measurements cor  ...[more]

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