Figure 3.

Analysis of X-ray pattern simulations from anatase bipyramids (BIPY) NCs fitted using prismatic NCs, from which relevant parameters of the parent prismatic morphology (BIPY_PAR) are extracted. (a,b,e) BIPY simulations (black dots, Poisson noise with S/N ≈ 700), best DSE fits (red traces) obtained using a bivariate population of tetragonal prisms by adjusting size and shape parameters. As these curves closely superimpose, the absolute residual trace (in gray), shown at the bottom, addresses the tiny mismatch between them. BIPY simulations correspond to <AR> = <2L_h>/<L_w> = 0.5 (a), <AR> = 1.5 (b), <AR> = 1.0 (e), 20% relative dispersion (σ_h/<2L_h > = σ_w/<L_w> = 0.2, φ_B = 0°) along the two growth directions in (a,b), and σ_h/<2L_h> = 0.4, σ_w/<L_w> = 0.1, φ_B = 30° in (e). Insets in (a,b,e) show the color-encoded (mass based) BIPY 2D maps and those recovered by the BIPY_PAR model; (c) comparison of average size, shape, and dispersion parameters of BIPY at increasing <AR> (blue diamonds) with BIPY_PAR-retrieved values (red diamonds) and fixed polydispersity. Horizontal and vertical bars represent the standard deviations of the lognormal distributions (σ_h = 0.2<2L_h> and σ_w = 0.2<L_w> in the BIPY population). The numerical outcomes of this plot are synoptically reported in Table A1; (d,f) BIPY and BIPY_PAR size and size dispersion parameters at increasing σ_h/<2L_h> values, at φ_B = 0° (d) and φ_B = 30° (f). In both panels, results about L_w, σ_w from BIPY_PAR models nearly superimpose onto the BIPY ones.