Solving Novel Gold-Containing Intermetallic Compounds Using Automated Structure Refinement Tool



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Single crystal diffraction has become one of the most used experimental techniques in materials and solid state fields. In the current study, we propose an automated single crystal refinement tool for inorganic extended structures. In contrast to previous attempts to automate refinement routine, atoms are assigned by physically reasonable distances taken from CIF files of previous reports, not limited to theoretical atomic radius or covalent pair distance. The distance tool, which is one of the most crucial features of our algorithm, is available separately at Additionally, the proposed tool can deal with special cases in crystallography, such as atomic mixing and deficiency. To test our refinement tool, two new intermetallic compounds (Nd4Mn2AuGe4 and CeAu1.5Sb0.5) were synthesized and the structures have been determined. This project was completed with contributions from Erin Antono and Julia Ling from Citrine Informatics, Redwood City, California.