The authors calculated a complete lattice parameters characterization by Rietveld refinement using Fullprof suite software. Input information, such as cell parameters, atomic positions, and space grou
aThe values in parentheses refer to statistics in the highest bin. bRmerge = ∑hkl∑i|Ii(hkl)−|/∑hkl∑iIi(hkl), where Ii(hkl) is the intensity of an observation and is the mean value for its unique refl
Hirshfeld Atom Refinement (HAR) is a quantum crystallographic method for analyzing single-crystal X-ray diffraction data, providing accurate and precise structural parameters. Despite its success in p