Structures and phase transitions of B-Ta2O5 and Z-Ta2O5: two high-pressure forms of Ta2O5

Abstract

A sample of Ta2O5, ditantalum pentaoxide, heat-treated in a `toroid'-type high-pressure chamber at P = 8 GPa and T = 1470 K, was studied by X-ray powder diffraction and high-resolution transmission electron microscopy (HRTEM). Two high-pressure modifications of Ta2O5, isostructural with B-Nb2O5 and Z-Nb2O5, were identified from the X-ray powder pattern. Both structures were refined by the Rietveld method from the X-ray diffraction data: B-Ta2O5, a = 12.7853 (4), b = 4.8537 (1), c = 5.5276 (2) Å, β = 104.264 (2)°, V = 332.45 Å3, Z = 4, space group C2/c; Z-Ta2O5, a = 5.2252 (1), b = 4.6991 (1), c = 5.8534 (1) Å, β = 108.200 (2)°, V = 136.53 Å3, Z = 2, space group C2. The Z-Ta2O5 modification is new. The Ta atoms are six-coordinated in B-Ta2O5 and seven-coordinated in Z-Ta2O5. The two structures are closely related, which makes an intergrowth and a transformation between them possible. An idealized model of the intergrowth structure has been given. The HRTEM study showed defect-rich B-Ta2O5 crystals, which could be interpreted as an intergrowth between the B-Ta2O5 and Z-Ta2O5 phases.