Fig. 6: Characterisation and structure of β-BiVO4 during thermal transformations of 3-Zn. | Nature Communications

Fig. 6: Characterisation and structure of β-BiVO4 during thermal transformations of 3-Zn.

From: Amorphous intermediates and discovery of a kinetic polymorph of BiVO4 from heating V+Bi+Zn single-source precursors

Fig. 6: Characterisation and structure of β-BiVO4 during thermal transformations of 3-Zn.The alternative text for this image may have been generated using AI.

a Variable temperature PXRD patterns starting from 3-Zn (sample pre-heated to 60 °C, cooled, then heated to 175 °C and cooled before VT-experiment 200 °C–600 °C, then cooled to 30 °C), alongside an inset (c) of the fit at 400 °C showing the contributions of the three different phases. b Evolution of the relative percent of each crystalline phase during annealing of 3-Zn as obtained from the Rietveld analysis of VT-PXRD data of 3-Zn. d Rietveld fit of 3-Zn annealed to 380 °C then cooled (data collected at Diamond Light Source, I15-1, See ESI for details) after introducing Bi disorder. Refinement details: V2O5 (63.1(2) wt. %), Orthorhombic (Pmmn), a = 11.509(1) Å, 3.5675(2) Å, c = 4.3795(5) Å; m-BiVO4 (11.8(1) wt. %), Monoclinic (I2/b), a = 5.1500(8) Å, b = 5.1110(6) Å, c = 11.722(2) Å, β = 89.98(2)°; β-BiVO4 (25.1(2) wt. %), Cubic (P213), a = 6.9916(2) Å. Rwp = 2.26 %, Rexp = 1.45, Χ2 = 1.59.) after introducing Bi disorder. e View of the refined β-BiVO4 structure without (left) and with (right) disordered Bi atoms, disordered atoms each with an occupancy of 1/3. f Comparison of the Bi‒O coordination environment in β-BiVO4 with those observed in m-BiVO4 (8-coordinated) and in compounds 2 and 3 (both 6-coordinated). Colour code: Bi, purple; V, light blue; O, red.

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