TY  - JOUR
A1  - Laniel, Dominique
A1  - Binck, Jannes
A1  - Winkler, Björn
A1  - Vogel, Sebastian
A1  - Fedotenko, Timofey
A1  - Chariton, Stella
A1  - Prakapenka, Vitali
A1  - Milman, Victor
A1  - Schnick, Wolfgang
A1  - Dubrovinsky, Leonid
A1  - Dubrovinskaia, Natalia
T1  - Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4
T2  - Acta Crystallographica Section B
N2  - 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.
KW  - orthocarbonates
KW  - crystal structure
KW  - single-crystal X-ray diffraction
KW  - high pressure
KW  - Sr2CO4
Y1  - 2021
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/75784
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-757840
VL  - 77
IS  - 1
SP  - 131
EP  - 137
PB  - Wiley-Blackwell
CY  - Oxford
ER  -