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

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.

Metadaten
Author:	Dominique Laniel ORCiD GND, Jannes Binck ORCiD GND, Björn Winkler ORCiD GND, Sebastian Vogel GND, Timofey Fedotenko ORCiD GND, Stella Chariton ORCiD GND, Vitali Prakapenka ORCiD, Victor Milman ORCiD, Wolfgang Schnick ORCiD GND, Leonid Dubrovinsky ORCiD GND, Natalia Dubrovinskaia ORCiD GND
URN:	urn:nbn:de:hebis:30:3-757840
DOI:	https://doi.org/10.1107/S2052520620016650
Parent Title (English):	Acta Crystallographica Section B
Publisher:	Wiley-Blackwell
Place of publication:	Oxford
Document Type:	Article
Language:	English
Year of Completion:	2021
Year of first Publication:	2021
Publishing Institution:	Universitätsbibliothek Johann Christian Senckenberg
Release Date:	2023/11/06
Tag:	Sr2CO4; crystal structure; high pressure; orthocarbonates; single-crystal X-ray diffraction
Volume:	77
Issue:	1
Page Number:	7
First Page:	131
Last Page:	137
HeBIS-PPN:	514459816
Institutes:	Biochemie, Chemie und Pharmazie / Biochemie und Chemie
Dewey Decimal Classification:	5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Sammlungen:	Universitätspublikationen
Licence (German):	Creative Commons - CC BY - Namensnennung 4.0 International

Open Access