Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4
Binck, Jannes
Winkler, Björn
Vogel, Sebastian
Fedotenko, Timofey
Chariton, Stella
Prakapenka, Vitali
Milman, Victor
Schnick, Wolfgang
Dubrovinsky, Leonid
Dubrovinskaia, Natalia
DOI: https://doi.org/10.23689/fidgeo-4312
Winkler, Björn; 2Goethe University, Institute of Geosciences, Crystallography, Frankfurt, Germany
Vogel, Sebastian; 3Department of Chemistry, University of Munich (LMU), Butendandtstrasse 513, 81377Munich, Germany
Fedotenko, Timofey; 1Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95440Bayreuth, Germany
Chariton, Stella; 4Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois60637, USA
Prakapenka, Vitali; 4Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois60637, USA
Milman, Victor; 5BIOVIA Dassault Systèmes, 334 Science Park, CambridgeCB4 0WN, UK
Schnick, Wolfgang; 3Department of Chemistry, University of Munich (LMU), Butendandtstrasse 513, 81377Munich, Germany
Dubrovinsky, Leonid; 6Bayerisches Geoinstitut, University of Bayreuth, 95440Bayreuth, Germany
Dubrovinskaia, Natalia; 1Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95440Bayreuth, Germany
Abstract
Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image