A quantitative criterion for evidencing predicted compounds in high-throughput powder X-ray diffraction data: Illustration with half-antiperovskite

Abstract

We introduce a simple, fast-paced analysis method for powder x-ray diffraction data to obtain a quantitative distinction between existing and likely non-existing phases. We demonstrate the method with our synthesis attempts of several previously predicted half-antiperovskites (HAPs), with stoichiometry M${}_3$${}_3$Z${}_2$${}_2$X${}_2$${}_2$ (M = Cr, Mn, Fe, Co, Ni; X = elements from Li to Bi, excluding noble gases and 4f rare-earth metals; and Z = S, Se, Te). Our criterion effectively distinguishes between compounds that have been previously reported and those that, despite being predicted, remain unreported.