ArticleInorganic chemistry2026
Structure and Compressional Behavior of Sillén-Type (BiO)2(CO3) Bismutite Carbonate.
Article in Inorganic chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
In this joint experimental/computational work, we study the ambient-conditions structure of bismutite (BiO)2(CO3) and its evolution under high pressure by means of a combination of in situ synchrotron X-ray diffraction (XRD) measurements, Raman spectroscopy, and density-functional theory (DFT) calculations. Using single-crystal XRD, (BiO)2(CO3) is determined to be an orthorhombic Cmcm phase with disorder arising from carbonate rotations at ambient-conditions and DFT confirms the stability of the structure. In situ high-pressure synchrotron powder XRD measurements showed that the Cmcm ambient-pressure structure adequately accounts for the observed diffraction patterns up to 17.7 GPa. The compressibility was determined, obtaining an experimental bulk modulus of 67.2(11) GPa and significant anisotropy in the axial compressibilities: the a and c axes, parallel to the (BiO)22+ layers, are less compressible than the b direction perpendicular to those layers, which we justify on the basis of the bismuth lone electron pair compressibility and the slight reorientation of the carbonate groups. Raman spectroscopy measurements at ambient conditions and under pressure were used to characterize the vibrational properties of this carbonate, unvealing a differentiated behavior of the nonequivalent carbonate units.
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