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Electrides are an emerging class of materials with highly-localized electronsin the interstices of a crystal that behave as anions. The presence of theseunusual interstitial quasi-atom (ISQ) electrons leads to interesting physicaland chemical properties, and wide potential applications for this new class ofmaterials. Crystal defects often have a crucial influence on the properties ofmaterials. Introducing impurities has been proved to be an effective approachto improve the properties of a material and to expand its applications.However, the interactions between the anionic ISQs and the crystal defects inelectrides are as yet unknown. Here, dense FCC-Li was employed as an archetypeto explore the interplay between anionic ISQs and interstitial impurity atomsin this electride. This work reveals a strong coupling among the interstitialimpurity atoms, the ISQs, and the matrix Li atoms near to the defects. Thiscomplex interplay and interaction mainly manifest as the unexpected tetrahedralinterstitial occupation of impurity atoms and the enhancement of electronlocalization in the interstices. Moreover, the Be impurity occupying theoctahedral interstice shows the highest negative charge state (Be8-) discoveredthus far. These results demonstrate the rich chemistry and physics of thisemerging material, and provide a new basis for enriching their variants for awide range of applications.

acs applied materials and interfaces

Interplay of anionic quasi-atom and interstitial point defects in  electrides: abnormal interstice occupation and colossal charge state of point  defects in dense FCC-lithium