Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction
Published in Faraday Discussions, 2018
Recommended citation: D W Davies et al. "Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction." Faradau Discuss., 211 (2018).
Faraday Discussions are a unique format of meeting whereby authors present an overview of a pre-submitted paper and a general discussion follows that is recorded and published alongside the original work. We presented work on evaluating the likelihood that transition metals adopt specific oxidation states based on the anions present in the material. This was done following a statistical approach based on known oxidation states in the ICSD. We then use this information predictively to suggest a range of novel ternary metal halide compounds.
