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

  • Theoretical Inorganic Chemistry
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Abstract

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.

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Authors and Affiliations

  1. Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Moscow, 119334, Russia

    N. N. Kiselyova & A. V. Stolyarenko

  2. Federal Research Center “Informatics and Management,”, Russian Academy of Sciences, Moscow, 119333, Russia

    V. V. Ryazanov, O. V. Sen’ko & A. A. Dokukin

Authors
  1. N. N. Kiselyova
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  2. A. V. Stolyarenko
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  3. V. V. Ryazanov
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  4. O. V. Sen’ko
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  5. A. A. Dokukin
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Corresponding author

Correspondence to N. N. Kiselyova.

Additional information

Original Russian Text © N.N. Kiselyova, A.V. Stolyarenko, V.V. Ryazanov, O.V. Sen’ko, A.A. Dokukin, 2018, published in Zhurnal Neorganicheskoi Khimii, 2018, Vol. 63, No. 10, pp. 1317–1323.

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Kiselyova, N.N., Stolyarenko, A.V., Ryazanov, V.V. et al. Prediction of New \(\rm{A^+B^{3+}X_2^{+5}O_7}\) Compounds. Russ. J. Inorg. Chem. 63, 1333–1339 (2018). https://doi.org/10.1134/S003602361810011X

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  • DOI: https://doi.org/10.1134/S003602361810011X

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