Abstract
The Duffy's model is reformulated for Sb 3+ and Bi 3+ in cubic chloro- and bromoelpasolites with « 0D » perovskite structure. The new equation allows calculating the energy of the first s 2 → s 1 p 1 electron transition from crystal structure data. The Stokes shift pertaining to the Sb 3+ emission in Cs 2 B I M III Cl 6 double perovskites is rationalized based on Waber-Cromer orbital radii, in the approximation of the symmetrically breathing quasi-molecular (SbCl 6) 3- octahedron. This constitutes a preliminary structure-property descriptor to be implemented in machine learning algorithms for further computer-assisted design of double halide perovskites doped with Sb 3+
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