Assessing Dimensionality in Electrides

SM Weaver and MG Lanetti and CC Slamowitz and RC Radomsky and SC Warren, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 3211-3217 (2025).

DOI: 10.1021/acs.jpcc.4c06803

Electrides are fascinating materials that are so electron-rich that excess electrons are localized in interstitial, atom-sized voids. In extreme cases, electride electrons are present at such high concentrations that their wave functions overlap, creating continuous pathways of electrons. Although the topology of these electride electrons can profoundly influence the properties and uses of these materials, quantifying the dimensionality of these pathways remains an outstanding challenge. Indeed, some of the most well-studied electrides have been assigned to several different dimensionalities. We introduce a strategy for quantifying electride dimensionality, which we then apply to classify many previously reported electrides. We then demonstrate how electride dimensionality is closely related to an emerging application of electrides-their use as mixed conductors of both anions and electrons. We demonstrate that the topology of the electride electrons closely resembles the pathways of hydride diffusion in these materials. In total, we introduce a strategy for describing the electronic structure of electrides while also showing the relevance of this descriptor for understanding their chemical and physical characteristics.

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