Prediction of new halo-elpasolites

N. N. Kiselyova; A. V. Stolyarenko; V. V. Ryazanov; O. V. Sen’ko; A. A. Dokukin

doi:10.1134/S0036023616050090

Prediction of new halo-elpasolites

Authors: Kiselyova N.N.¹, Stolyarenko A.V.¹, Ryazanov V.V.², Sen’ko O.V.², Dokukin A.A.²
Affiliations:
1. Baikov Institute of Metallurgy and Materials Science
2. Dorodnitsyn Computing Center
Issue: Vol 61, No 5 (2016)
Pages: 604-609
Section: Theoretical Inorganic Chemistry
URL: https://bakhtiniada.ru/0036-0236/article/view/166432
DOI: https://doi.org/10.1134/S0036023616050090
ID: 166432

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Abstract

We predicted elpasolites having the composition A₂BCHal₆ (A and C stand for different monovalent metals; B stands for trivalent metals; and Hal for F, Cl, or Br) that have not been obtained yet. Prediction was based on the data on properties of elements and simple halides only. The computations were carried out using specialized software for computer-assisted data analysis relying on the precedent-based pattern recognition method.