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


Chem.Met.Alloys 1 (2008) 210-226


Pierre VILLARS, Jo DAAMS, Yoshihiro SHIKATA, Ying CHEN, Shuichi IWATA


The atomic environment types AETs (coordination polyhedra) realized in binary and multinary inorganic compounds were analyzed based on a comprehensive set of literature data. The periodic number PNMD (ordering number listing the chemical elements column by column through the periodic system according to Mendeleyev) was successfully used to classify the AETs 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 atomcoordinating atoms] combinations so that different atomic environment types occur in 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 number of chemical elements of the inorganic compound.

























Generalized AET matrix PNMD(A) vs. PNMD(B), which is independent of the stoichiometry and the number of chemical elements in the compound (based on 65,000 inorganic compounds, which have a [central atom-coordinating atoms] combination - AET occurrence count higher than 3). The element A occupying the center of the AET is given on the y-axis and the coordinating elements B on the x-axis. For each element B acting as coordinating atom the total CN is considered.



Atomic environment types / Coordination polyhedra / Periodic number / Data-driven materials design