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
Dinara N. Sagatova, Pavel N. Gavryushkin, Nursultan E. Sagatov, Maksim V. Banaev
Abstract
Using ab initio crystal structure prediction technique, we reveal novel structure of CaC 2 O 5 , Ca-pyrocarbonate with symmetry Cc , which stabilizes at 10 GPa. This structure is characterized by the isolated [C 2 O 5 ] groups formed by polymerization of two [CO 3 ] triangles.
Topics & Concepts
Group (periodic table)CrystallographyChemistryCombinatoricsPhysicsMaterials scienceMathematicsOrganic chemistryHigh-pressure geophysics and materialsBoron and Carbon Nanomaterials ResearchThermal Expansion and Ionic Conductivity