R2: Crystal structure, crystal chemistry, physical properties of minerals, crystal growth and applied mineralogy

[R2P-03] Prediction of crystal structures of high-pressure Zn₂SiO₄ phases

*Masami Kanzaki¹ (1. IPM)

Keywords:Crystal Structural Prediciton, Zn2SiO4, XtalOpt

In order to explore high-pressure crystal structures of Zn₂SiO₄, crystal structure prediction using XtalOpt has been conducted. GULP was used as a structure optimizer. Two new structures were obtained, and one of them (Cmcm phase) can be derived from spinel structure. Combining with previous our DFT calculations, now we propose that high-pressure phase of III has Ag₂CrO₄ structure, and that of IV has the Cmcm phase structure, respectively.