Modeling the short-range order in a one-dimensional lead halide pseudo-perovskite

We have recently described the short-range ordering due to Pb/Bi/vacancy substitution on the metal cation sites of the monodimensional lead halide pseudoperovskite (TMSO)3Pb3xBi2(1-x)I9. The clustering between defects occurring at the nanometer range is probably the cause for the appearance of very peculiar trapezoidal diffraction peak shapes on (hkl) peaks with non-zero h. We then developed a statistical model of disorder to simulate the XRD pattern and fitting to the experimental data, analogous to our earlier work on metals. The model fits well to laboratory data on a limited Q-range, but higher resolution on a wide range is needed to validate it and allow for reliable structure-properties correlation.