High-pressure phase transition of AB3-type compounds: case of tellurium trioxide

Tellurium trioxide, TeO3, is the only example of a trioxide adopting at ambient conditions the VF3-type structure (a distorted variant of the cubic ReO3 structure). Here we present a combined experimental (Raman scattering) and theoretical (DFT modelling) study on the influence of high pressure (exceeding 100 GPa) on the phase stability of this compound. In experiments the ambient-pressure VF3-type structure (R3c symmetry) is preserved up to 110 GPa. In contrast, calculations indicate that above 66 GPa the R3c structure should transform to a YF3-type polymorph (Pnma symmetry) with the coordination number of Te6+ increasing from 6 to 8 upon the transition. The lack of this transition in the room-temperature experiment is most probably connected with energetic barriers, in analogy to what is found for compressed WO3. The YF3-type phase is predicted to be stable up to 220 GPa when it should transform to a novel structure of R3 symmetry and Z = 18. We analyse the influence of pressure on the band gap of TeO3, and discuss the present findings in the context of structural transformations of trioxides and trifluorides adopting an extended structure in the solid state.

Automated summary

The study shows that under high pressure conditions, the structure of tellurium trioxide TeO3 can undergo transformation, but can still maintain its original structure below 110 GPa. The discrepancy between experimental and calculated results may be related to energetic barriers.