Prediction of New \(\rm{A^+B^{3+}X_2^{+5}O_7}\) Compounds

Аннотация

Hitherto unprepared compounds of composition ABX₂O₇ (where A⁺ and B³⁺ are different cations; and X = P⁵⁺, V⁵⁺, As⁵⁺, Nb⁵⁺, Sb⁵⁺, or Ta⁵⁺) are predicted. Criteria are found to predict the possibility for these compounds to crystalize in one of the crystal structure types (KAlP₂O₇, weberite, NaAlP₂O₇, LiFeP₂O₇, or pyrochlore) at room temperature and atmospheric pressure. The prediction is based only on the properties of elements and simple oxides. The average prediction accuracy is at least 88%. The calculations use an information-analytical system (IAS) comprising precedent-based pattern recognition software.