Abstract
A new polymorph of the double carbonate BaCa(CO3)2, `a C2 phase', has been synthesized. Its structure has been obtained by density-functional-theory-based (DFT-based) model calculations and has been refined by Rietveld analysis of X-ray powder diffraction data. The structure of the new polymorph differs significantly from those of the established polymorphs barytocalcite, paralstonite and alstonite. The unit-cell parameters of the new monoclinic (space group C2) compound are a = 6.6775 (5), b = 5.0982 (4), c = 4.1924 (3) Å, β = 109.259 (1)°. The new compound has been further characterized using Raman spectroscopy. This work shows that earlier studies have misidentified the products of an established synthesis route and that findings based on the incorrect identification of the synthesis product concerning the suitability of barytocalcite as a matrix for the retention of radioactive isotopes will need to be reconsidered.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
