Data-driven generalized atomic environment prediction for binary and multinary inorganic compounds using the periodic number

The atomic environment types AETs (coordination pol yhedra) realized in binary and multinary inorganic compounds were analyzed based on a comprehensive se t of literature data. The periodic number PNMD (ordering number listing the chemical elements colu mn by column through the periodic system according to Mendeleyev) was successfully used to classify the A ETs in a generalized (PNMD (central atom) versus PNMD (coordinating atoms) ) – AET matrix. Chemical elements with PNMD > 54 fully control the atomic environment types, regardless of whether they act as central or as coordinating atoms. A generalized AET stability map, using as coordinates PNMD max vs. PNMD min / PNMD max, sub-divides the [central atom–coordinating atoms] combinations so that different atomic environment types occur i n distinct ‘AET class stability domains’. The same matrix (respectively stability map) also shows a clear separation between possible and impossible [central atom-coordinating atoms] combinations . The matrix and stability maps allow, for a chemical element assumed to act as central atom, to predict the most probable AET formed by any coordinating chemical elements, regardless of the stoichiometry and numbe r of chemical elements of the inorganic compound.