Inverse Design of Inorganic Electrides

TL;DR

This paper introduces an inverse-design method leveraging swarm intelligence to discover a wide variety of inorganic electrides, revealing their abundance and expanding the known structural types beyond previous limitations.

Contribution

The authors developed a novel inverse-design approach using swarm intelligence to identify numerous inorganic electrides, including new structure types and classifications based on electron localization.

Findings

Designed 89 new inorganic electrides from screening 99 compounds

Classified electrides into three-, two-, and zero-dimensional electron localization types

Extended the known diversity and structure types of inorganic electrides

Abstract

Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the thermal instability at room temperature and sensitivity to moisture are bottlenecks that limit their practical uses. Known inorganic electrides are rare but appear to have high thermal and chemical stability and exhibit promising applications as electron-emitting materials, superior catalysts and strong reducing agents. Here, we report a developed inverse-design method that can be used to search for a large variety of inorganic electrides. Our method utilizes the intrinsic property of interstitial electron localization of electrides as the global variable function being incorporated into the swarm-intelligence based structure searches. Through screening 99 binary ionic compounds, we have designed 89 new inorganic electrides that are classified into three-, two-, and zero-dimensional species according to the way that the interstitial electrons are localized and the conductive properties of the systems. Our work reveals the rich abundance of inorganic electrides by extending them into more general forms and provides new structure types for electrides that are not thought of as before.