Synthesis, crystal structure and structure-property relations of strontium orthocarbonate, Sr₂CO₄

Titelangaben

Laniel, Dominique ; Binck, Jannes ; Winkler, Björn ; Vogel, Sebastian ; Fedotenko, Timofey ; Chariton, Stella ; Prakapenka, Vitali ; Milman, Victor ; Schnick, Wolfgang ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Synthesis, crystal structure and structure-property relations of strontium orthocarbonate, Sr₂CO₄.
In: Acta Crystallographica Section B. Bd. 77 (2021) Heft 1 . - S. 131-137.
ISSN 2052-5206
DOI der Verlagsversion: https://doi.org/10.1107/S2052520620016650

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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.