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New high-pressure phase relations in CaSnO₃

Geodynamics Research Center, Ehime University, Bunkyo-cho 2-5, Matsuyama 790-8577, Japan

Correspondence: ^* E-mail: takut{at}sci.ehime-u.ac.jp

High-pressure phase stabilities of the CaSnO₃ system were investigated using density functional theory static lattice energy calculations. We have identified six phase changes in this system: perovskite-post-perovskite, post-perovskite-B2+cotunnite in CaSiO₃, B1-B2 in CaO, cassiterite-pyrite, pyrite-orthorhombic-I, and orthorhombic-I-cotunnite in SnO₂. Our results demonstrate a new high-pressure phase sequence of perovskite post-perovskite B2 + cotunnite. The post-perovskite transformation occurs at ~12 GPa with ~2.5% volume reduction and then it decomposes into the oxide mixture of B2 CaO and cotunnite SnO₂ at ~70 GPa with 8.1% volume reduction. The results also predict a few percent bulk velocity variations across these phase changes.

Key Words: CaSnO₃ • perovskite • post-perovskite • density functional calculation