Prediction of the unit cell edge length of cubic A22+BB′O6 perovskites by multiple linear regression and artificial neural networks

Abstract

The unit cell edge length, a, of a set of complex cubic perovskites having the general formula A 2+ 2 BB ′ O 6 is predicted using two methodologies: multiple linear regression and artificial neural networks. The unit cell edge length is expressed as a function of six independent variables: the effective ionic radii of the constituents (A, B and B ′ ), the electronegativities of B and B ′ , and the oxidation state of B. In this analysis, 147 perovskites of the A 2+ 2 BB ′ O 6 type, having the cubic structure and belonging to the F m3m space group, are included. They are divided in two sets; 98 compounds are used in the calibration set and 49 are used in the test set. Both models give consistent results and could be successfully used to predict the lattice cell parameter of new members of this series.

Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

“…Recently, several works [2][3][4][5][6] were published, which dealt with empirical modeling of the LC for the perovskite crystals. The linear relations between the value of a and several other variables (ionic radii, number of valence electrons, and electronegativity) in several different combinations were proposed and successfully tested.…”

Lattice Parameters and Stability of the Spinel Compounds in Relation to the Ionic Radii and Electronegativities of Constituting Chemical Elements

“…The cubic crystals with their single crystal lattice parameter a are a special group of materials, whose LCs can be analyzed in terms of the properties of the constituting chemical elements. Recently, several papers [8][9][10][11][12] dealing with the empirical modeling of the LCs for the cubic perovskite crystals were published. The linear relations between the value of a and several other variables (ionic radii, number of valence electrons, and electronegativity) in various combinations were proposed and successfully tested.…”

Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba2MTaO6 (M = Er, Tm)

“…The compounds have been searched for stability in paramagnetic, ferromagnetic and anti-ferromagnetic phases, and both were found to be stable in the paramagnetic state with optimized lattice constants equal to 8.45Å and 8.43Å for Ba 2 ErTaO 6 and Ba 2 MTaO 6 , respectively, and are in decent agreement with the previous experimental results. 18,31,37,38 The optimization plots for both compounds are depicted in Fig. 1b.…”