IMF2017

Using geometric considerations within ionic radii space, from “NSMM Review – Part II”, we report the genome-like ionic radii properties of twelve, twelve-fold coordinated A-site ions Ag¹⁺, Cs¹⁺, K¹⁺, Na¹⁺, Rb¹⁺, Ba²⁺, Ca²⁺, Eu²⁺, Pb²⁺, Sr²⁺, Ce³⁺, La³⁺ , twenty-two, six-fold coordinated B-site ions Ca²⁺, Mg²⁺, Mn²⁺, Pb²⁺, Al³⁺, Ce⁴⁺, Cr⁴⁺, Hf⁴⁺, Mo⁴⁺, Os⁴⁺, Pb⁴⁺, Pr⁴⁺, Ru⁴⁺, Sn⁴⁺, Ce⁴⁺, Tb⁴⁺, Tc⁴⁺, Ti⁴⁺, U⁴⁺, Zr⁴⁺, Nb⁵⁺, Ta⁵⁺, U⁵⁺, and, four, six-fold coordinated C-site anions O^2-, F^1-, H^1-, I^1-. These genome-like ionic radii properties are utilized to determine ionic polarizabilities as discussed in “NSMM Review – Part IV”. The coordination and temperature dependent “effective” ionic radii, along with additional structural information, provide significant improvement in determining the temperature dependent position of atoms which provide improved seed positions for more sophisticated modeling approaches, including computationally intense algorithms. NSMM thus provides useful information by itself while also reducing the computation time necessary to yield a broader range of material properties not yet fully addressed using NSMM.