Materials discovery by chemical analogy

role of oxidation states in structure prediction

Daniel Davies, Keith Butler, Aron Walsh, Olexandr Isayev

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The likelihood of an element to adopt a specific oxidation state in a solid, given a certain set of neighbours, might often be obvious to a trained chemist. However, encoding this information for use in high-throughput searches presents a significant challenge. We carry out a statistical analysis of the occurrence of oxidation states in 16 735 ordered, inorganic compounds and show that a large number of cations are only likely to exhibit certain oxidation states in combination with particular anions. We use this data to build a model that ascribes probabilities to the formation of hypothetical compounds, given the proposed oxidation states of their constituent species. The model is then used as part of a high-throughput materials design process, which significantly narrows down the vast compositional search space for new ternary metal halide compounds. Finally, we employ a machine learning analysis of existing compounds to suggest likely structures for a small subset of the candidate compositions. We predict two new compounds, MnZnBr4 and YSnF7, that are thermodynamically stable according to density functional theory, as well as four compounds, MnCdBr4, MnRu2Br8, ScZnF5 and ZnCoBr4, which lie within the window of metastability.
Original languageEnglish
JournalFaraday Discussions
Early online date1 Mar 2018
DOIs
Publication statusE-pub ahead of print - 1 Mar 2018

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Oxidation
oxidation
predictions
Throughput
Metal halides
Inorganic compounds
inorganic compounds
machine learning
metal halides
metastable state
statistical analysis
set theory
Density functional theory
Anions
Learning systems
Cations
Statistical methods
coding
occurrences
density functional theory

Cite this

Materials discovery by chemical analogy : role of oxidation states in structure prediction. / Davies, Daniel; Butler, Keith; Walsh, Aron; Isayev, Olexandr.

In: Faraday Discussions, 01.03.2018.

Research output: Contribution to journalArticle

Davies, Daniel ; Butler, Keith ; Walsh, Aron ; Isayev, Olexandr. / Materials discovery by chemical analogy : role of oxidation states in structure prediction. In: Faraday Discussions. 2018.
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