Crystal Structure of BaCa(CO3)2 Alstonite Carbonate and Its Phase Stability upon Compression.
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ABSTRACT: New single-crystal X-ray diffraction experiments and density functional theory (DFT) calculations reveal that the crystal chemistry of the CaO-BaO-CO2 system is more complex than previously thought. We characterized the BaCa(CO3)2 alstonite structure at ambient conditions, which differs from the recently reported crystal structure of this mineral in the stacking of the carbonate groups. This structural change entails the existence of different cation coordination environments. The structural behavior of alstonite at high pressures was studied using synchrotron powder X-ray diffraction data and ab initio calculations up to 19 and 50 GPa, respectively. According to the experiments, above 9 GPa, the alstonite structure distorts into a monoclinic C2 phas
SUBMITTER: Chulia-Jordan R
PROVIDER: S-EPMC8656406 | biostudies-literature | 2021 May
REPOSITORIES: biostudies-literature
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