Author:
Spahr Dominik,Bayarjargal Lkhamsuren,Vinograd Victor,Luchitskaia Rita,Milman Victor,Winkler Björn
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.
Funder
Deutsche Forschungsgemeinschaft
Publisher
International Union of Crystallography (IUCr)
Subject
Materials Chemistry,Metals and Alloys,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials
Cited by
10 articles.
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