B[μ-H(CO3)2] - An Acentric Boron Hydrogencarbonate with [μ-H(CO3)2]3– Complex Anions
At a Glance
Section titled “At a Glance”| Metadata | Details |
|---|---|
| Publication Date | 2025-09-16 |
| Journal | Inorganic Chemistry |
| Authors | Dominik Spahr, Tim H. Reuter, Elena Bykova, Lkhamsuren Bayarjargal, Lukas Brüning |
| Institutions | European Synchrotron Radiation Facility, Dassault Systèmes (United Kingdom) |
| Citations | 1 |
Abstract
Section titled “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.