Phase stability and dense polymorph of the BaCa(CO3)2 barytocalcite carbonate.
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ABSTRACT: The double carbonate BaCa(CO3)2 holds potential as host compound for carbon in the Earth's crust and mantle. Here, we report the crystal structure determination of a high-pressure BaCa(CO3)2 phase characterized by single-crystal X-ray diffraction. This phase, named post-barytocalcite, was obtained at 5.7 GPa and can be described by a monoclinic Pm space group. The barytocalcite to post-baritocalcite phase transition involves a significant discontinuous 1.4% decrease of the unit-cell volume, and the increase of the coordination number of 1/4 and 1/2 of the Ba and Ca atoms, respectively. High-pressure powder X-ray diffraction measurements at room- and high-temperatures using synchrotron radiation and DFT calculations yield the thermal expansion of
SUBMITTER: Chulia-Jordan R
PROVIDER: S-EPMC9076881 | biostudies-literature | 2022 May
REPOSITORIES: biostudies-literature
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