6-Fold-Coordinated Beryllium in Calcite-Type Be[CO<sub>3</sub>]
The anhydrous beryllium carbonate Be[CO<sub>3</sub>] with calcite-type crystal structure was obtained by a reaction of BeO with CO<sub>2</sub> in a laser-heated diamond anvil cell at pressures between 30 GPa and 80 GPa and elevated temperatures. Its calcite-type crystal structure (<i>R</i>3̅<i>c</i> with <i>Z</i> = 6) is characterized by 6-fold-coordinated beryllium atoms forming [BeO<sub>6</sub>] octahedra and by trigonal-planar [CO<sub>3</sub>]<sup>2-</sup> groups. The crystal structure was determined by synchrotron-based single-crystal X-ray diffraction and confirmed by density-functional-theory-based calculations in combination with experimental Raman spectroscopy. Calcite-type Be[CO<sub>3</sub>] was synthesized at significantly lower pressures than the other very few compounds hosting 6-fold-coordinated beryllium, and it is the first beryllium carbonate with this coordination.
Authors
- Valentin Kovalev (ORCID: https://orcid.org/0009-0000-0802-4179)
- Dominik Spahr (ORCID: https://orcid.org/0000-0003-0489-5270)
- Jonathan Paul Wright (ORCID: https://orcid.org/0000-0002-8217-0884)
- Maxim Bykov (ORCID: https://orcid.org/0000-0003-0248-1728)
- Lkhamsuren Bayarjargal (ORCID: https://orcid.org/0000-0002-5513-591X)
- Victor Milman (ORCID: https://orcid.org/0000-0003-2258-1347)
- Lukas Brüning (ORCID: https://orcid.org/0000-0002-3119-4464)
- Е. Быкова (ORCID: https://orcid.org/0000-0003-3842-8419)
- Björn Winkler
Institutions
- Goethe University Frankfurt (DE)
- European Synchrotron Radiation Facility (FR)
- Dassault Systèmes (United Kingdom) (GB)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2024-10-09
- DOI
- https://doi.org/10.1021/acs.inorgchem.4c03681
- Citations
- 9
- Primary Topic
- Nuclear materials and radiation effects
- Type
- article
- Field-Weighted Citation Impact
- 1.05
Funders
- Deutsche Forschungsgemeinschaft
- European Synchrotron Radiation Facility