Exploring the crystal structure and properties of ytterbium orthoantimonate under high pressure.

The crystal structure of YbSbO was determined from powder X-ray diffraction data using the Rietveld method. YbSbO is found to be monoclinic and isostructural to α-PrSbO. We have also tested the influence of pressure on the crystal structure up to 22 GPa by synchrotron powder X-ray diffraction. No phase transition was found. The P-V equation of state and axial compressibilities were determined. Experiments were combined with density-functional theory calculations, which provided information on the elastic constants and the influence of pressure in the crystal structure and Raman/infrared phonons. Results are compared with those from other orthoantimonates. Reasons for the difference in the high-pressure behaviour of YbSbO compared with most antimony oxides will be discussed.