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Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr 2 CO 4
Author(s) -
Laniel Dominique,
Binck Jannes,
Winkler Björn,
Vogel Sebastian,
Fedotenko Timofey,
Chariton Stella,
Prakapenka Vitali,
Milman Victor,
Schnick Wolfgang,
Dubrovinsky Leonid,
Dubrovinskaia Natalia
Publication year - 2021
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520620016650
Subject(s) - isostructural , orthorhombic crystal system , crystallography , strontium , raman spectroscopy , crystal structure , materials science , crystallite , single crystal , chemistry , physics , organic chemistry , optics
Carbonates containing CO 4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr 2 CO 4 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 CO 4 , SrO 9 and SrO 11 polyhedra as the main building blocks. It is isostructural to Ca 2 CO 4 . 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.