Journal
CANADIAN MINERALOGIST
Volume 47, Issue 5, Pages 1245-1255Publisher
MINERALOGICAL ASSOC CANADA
DOI: 10.3749/canmin.47.5.1245
Keywords
CaCO3; aragonite; SrCO3; strontianite; PbCO3; cerussite; BaCO3; witherite; Rietveld refinements; synchrotron high-resolution powder X-ray diffraction (HRPXRD); neutron diffraction; crystal structure
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- University of Calgary
- Natural Sciences and Engineering Research Council of Canada [RT735238]
- Alberta Ingenuity New Faculty award
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The crystal structures of four isostructural orthorhombic carbonates, CaCO3 (aragonite), SrCO3 (strontianite), PbCO3 (cerussite), and BaCO3 (witherite), were obtained by Rietveld refinements using data acquired by synchrotron high-resolution powder X-ray diffraction (HRPXRD). For BaCO3, powder neutron-diffraction data were obtained and refined by the Rietveld method. For aragonite, we also carried out a refinement of the structure by single-crystal X-ray diffraction. These carbonates belong to the space group Pmcn, with Z = 4. The CO3 group is slightly non-planar, and the two independent C-O distances are slightly different. The CO3 group becomes more symmetrical and less aplanar from CaCO3 to BaCO3 (M-radii(2+): Ca < Sr < Pb < Ba). The CaCO3 structure is, therefore, the most distorted, whereas the BaCO3 structure is the least distorted. Several linear structural trends are observed in plots of selected parameters as a function of the unit-cell volume, V. These parameters are radii of the nine-coordinated M2+ cations, the unit-cell axes, the average M-O and C-O distances, average O-C-O angle, and aplanarity. These linear trends are the result of the effective size of the divalent ionic radius of the M cations that are coordinated to nine oxygen atoms. The geometrical features of the CO3 group can be obtained reliably only by using neutron-diffraction data, especially in the presence of other heavy atoms.
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