Finally, XRD measurements were also performed for this work to validate the simulated XRD patterns. The crystal structures were characterized using spatially resolved powder X-ray diffraction with a Bruker D8 Discover. We explored Bragg angles ranging from 10 • 2θ to 90 • 2θ using Cu Kα radiation (wavelength 1.54184 Å) at 50 kV, with a step size of 0.02 • and a scan rate of 6 • per minute.