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Updated: Sep 24, 2025
High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
Computational searches for crystal structures of dioxides of group 14 elements (CO2, SiO2, GeO2) under ultrahigh
Hitoshi Nabata1, Makito Takagi2, Kenichiro Saita3
1Graduate School of Chemical Sciences and Engineering, Hokkaido University Sapporo 060-8628 Japan.
Abstract:
In this study, we focused on the effect of pressure on the crystal structures of dioxides of group 14 elements, i.e. SiO2, GeO2, and CO2. Systematic searches for their crystal structures using the artificial force induced reaction method generated 219 and 147, 102 and 63, and 148 and 76 structures for SiO2, GeO2, and CO2, respectively, at 1 and 106 atm. At 1 atm, cristobalite-like, quartz, anatase-like, and stishovite were stable structures for SiO2 and GeO2. At 106 atm, structures of stishovite and CaCl2 type were relatively stable for SiO2 and GeO2. At 1 atm of CO2, molecular crystals were the most stable, whereas, quartz-like and cristobalite-like structures were obtained as stable structures at 106 atm. We discuss these pressure dependent structural variations systematically using the obtained structural dataset.
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