Crystal structures of ReO under hydrostatic pressure; A Combined neutron, X-ray, Raman, and first-principles calculation study

Efthimiopoulos, I.*; Klotz, S.*; Kunc, K.*; Baptiste, B.*; Chauvigne, P.*; Hattori, Takanori   

We present a comprehensive study of the high pressure behaviour of ReO using X-ray and neutron diffraction, Raman scattering and first-principles calculations to 15 GPa. We show that the ambient pressure structure converts at 0.7 GPa in a continuous phase transition directly to a cubic phase with space group and rhombohedral structures in this pressure range are an artifact due to an alteration of the sample by high-flux synchrotron X-ray radiation. The structural pressure dependence of the O samples are presented. The data shed light onto the unusual transition and densification mechanism due to progressive tilting of essentially rigid ReO octahedra.