High-pressure transformations of CaC2O5 – a full structural trend from double [CO3] triangles through the isolated group of [CO4] tetrahedra to framework and layered structures-Reference-Cited by-同舟云学术

High-pressure transformations of CaC₂O₅ – a full structural trend from double [CO₃] triangles through the isolated group of [CO₄] tetrahedra to framework and layered structures

Published:2022 Issue:38 Volume:24 Page:23578-23586
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sagatova Dinara N.¹²^ORCID,Gavryushkin Pavel N.¹²^ORCID,Sagatov Nursultan E.¹²^ORCID,Banaev Maksim V.¹²

Affiliation:

1. Sobolev Institute of Geology and Mineralogy, Novosibirsk, Russian Federation

2. Novosibirsk State University, Novosibirsk, Russian Federation

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.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01748B

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3. Formation of Mg-Orthocarbonate through the Reaction MgCO3 + MgO = Mg2CO4 at Earth’s Lower Mantle P–T Conditions