{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["64(38)"],"submitter":["Spahr D"],"pubmed_abstract":["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 corroborated the acentric space group, while DFT calculations provided the complete SHG tensor. In the [μ-H(CO<sub>3</sub>)<sub>2</sub>]<sup>3-</sup> building block two [CO<sub>3</sub>]<sup>2-</sup> groups are connected by sharing a hydrogen atom, which is bound in a nearly linear and symmetric O-H-O arrangement. B[μ-H(CO<sub>3</sub>)<sub>2</sub>] is a hydrous borocarbonate without further cations, combining interesting chemical and physical properties such as symmetric hydrogen bonds and a significant SHG intensity."],"journal":["Inorganic chemistry"],"pagination":["19146-19150"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12486196"],"repository":["biostudies-literature"],"pubmed_title":["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."],"pmcid":["PMC12486196"],"pubmed_authors":["Wedek L","Kovalev V","Milman V","Bykova E","Reuter TH","Bykov M","Bruning L","Spahr D","Bayarjargal L","Wright J","Winkler B"],"additional_accession":[]},"is_claimable":false,"name":"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.","description":"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 corroborated the acentric space group, while DFT calculations provided the complete SHG tensor. In the [μ-H(CO<sub>3</sub>)<sub>2</sub>]<sup>3-</sup> building block two [CO<sub>3</sub>]<sup>2-</sup> groups are connected by sharing a hydrogen atom, which is bound in a nearly linear and symmetric O-H-O arrangement. B[μ-H(CO<sub>3</sub>)<sub>2</sub>] is a hydrous borocarbonate without further cations, combining interesting chemical and physical properties such as symmetric hydrogen bonds and a significant SHG intensity.","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-06-04T00:34:39.857Z","creation":"2026-05-03T03:12:14.027Z"},"accession":"S-EPMC12486196","cross_references":{"pubmed":["40956298"],"doi":["10.1021/acs.inorgchem.5c03153"]}}