The burgeoning field of anion engineering in oxide‐based compounds aims to tune physical properties by incorporating additional anions of different size, electronegativity, and charge. For example, oxychalcogenides, oxynitrides, oxypnictides, and oxyhalides may display new or enhanced responses not readily predicted from or even absent in the simpler homoanionic (oxide) compounds because of their proximity to the ionocovalent‐bonding boundary provided by contrasting polarizabilities of the anions. In addition, multiple anions allow heteroanionic materials to span a more complex atomic structure design palette and interaction space than the homoanionic oxide‐only analogs. Here, established atomic and electronic principles for the rational design of properties in heteroanionic materials are contextualized. Also described are synergistic quantum mechanical methods and laboratory experiments guided by these principles to achieve superior properties. Lastly, open challenges in both the synthesis and the understanding and prediction of the electronic, optical, and magnetic properties afforded by anion‐engineering principles in heteroanionic materials are reviewed.
In this work we present a data-driven approach to the rational design of battery materials based on both resource and performance considerations. A large database of Li-ion battery material has been created by abstracting information from over 200 publications. The database consists of over 16,000 data points from various classes of materials. In addition to reference information, key parameters and variables determining the performance of batteries were collected. This work also includes resource considerations such as crustal abundance and the Herfindahl-Hirschman index, a commonly used measure of market concentration. The data is organized into a free 10 web-based resource where battery researchers can employ a unique visualization method to plot database parameters against one another. This contribution is concerned with cathode and anode electrode materials. Cathode materials are mostly based on an intercalation mechanism, while anode materials are primarily based on conversion and alloying. Results indicate that cathode materials follow a common trend consistent with their crystal structure. On the other hand anode materials display similar behavior, based on elemental composition. Of particular interest is that high energy cathodes are scarcer than high power materials and high performance anode 15 materials are less available. More sustainable materials for both electrodes based on alternative compositions are identified.
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