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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 38(24), p. 23578-23586, 2022

DOI: 10.1039/d2cp01748b

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High-pressure transformations of CaC<sub>2</sub>O<sub>5</sub> – a full structural trend from double [CO<sub>3</sub>] triangles through the isolated group of [CO<sub>4</sub>] tetrahedra to framework and layered structures

Journal article published in 2022 by Dinara N. Sagatova ORCID, Pavel N. Gavryushkin ORCID, Nursultan E. Sagatov ORCID, Maksim V. Banaev
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Using ab initio crystal structure prediction technique, we reveal novel structure of CaC2O5, Ca-pyrocarbonate with symmetry Cc, which stabilizes at 10 GPa. This structure is characterized by the isolated [C2O5] groups formed by polymerization of two [CO3] triangles.