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 atom–coordinating 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.
Keywords
Atomic environment types / Coordination polyhedra / Periodic
number / Data-driven materials design