American Chemical Society, Journal of the American Chemical Society, 27(135), p. 10048-10054, 2013
DOI: 10.1021/ja311599g
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Discovery of new materials is important for all fields of chemistry. Yet, existing compilations of all known ternary inorganic solids still miss many possible combinations. Here we present an example of accelerated discovery of the missing materials using Inverse Design approach, which couples predictive first principles theoretical calculations with combinatorial and traditional experimental synthesis and characterization. The compounds in focus belong to the equiatomic (1:1:1) ABX family of ternary materials with 18 valence electrons per formula unit. Of the 45 possible V-IX-IV compounds 29 are missing. Theoretical screening of their thermodynamic stability revealed 8 new stable 1:1:1 compounds, including TaCoSn. Experimental synthesis of TaCoSn, the first ternary in the Ta-Co-Sn system, confirmed its predicted zincblende-derived crystal structure. These results demonstrate how discovery of new materials can be accelerated by the combination of the high-throughput theoretical and experimental methods. Despite being made of 3 metallic elements, TaCoSn is predicted and explained to be a semiconductor. The band gap of this material is difficult to measure experimentally, probably due to high concentration of interstitial cobalt defects.