Interplay of Anionic Quasi-Atoms and Interstitial Point Defects in Electrides: Abnormal Interstice Occupation and Colossal Charge State of Point Defects in Dense fcc-Lithium

Leilei Zhang, Qiang Wu, Shourui Li, Yi Sun, Xiaozhen Yan, Ying Chen, Hua Y. Geng

Research output: Contribution to journalArticlepeer-review

Abstract

Electrides are an emerging class of materials with highly localized electrons in the interstices of a crystal that behave as anions. The presence of these unusual interstitial quasi-atom (ISQ) electrons leads to interesting physical and chemical properties and wide potential applications for this new class of materials. Crystal defects often have a crucial influence on the properties of materials. Introducing impurities has been proved to be an effective approach to improve the properties of a material and to expand its applications. However, the interactions between the anionic ISQs and the crystal defects in electrides are yet unknown. Here, dense fcc-Li was employed as an archetype to explore the interplay between anionic ISQs and interstitial impurity atoms in this electride. This work reveals strong coupling among the interstitial impurity atoms, the ISQs, and the matrix Li atoms near to the defects. This complex interplay and interaction mainly manifest as the unexpected tetrahedral interstitial occupation of impurity atoms and the enhancement of electron localization in the interstices. Moreover, the Be impurity occupying the octahedral interstice shows the highest negative charge state (Be8-) discovered thus far. These results demonstrate the rich chemistry and physics of this emerging material and provide a new basis for enriching their variants for a wide range of applications.

Original languageEnglish
Pages (from-to)6130-6139
Number of pages10
JournalACS Applied Materials and Interfaces
Volume13
Issue number5
DOIs
Publication statusPublished - 2021 Feb 10

Keywords

  • dense lithium
  • electride
  • electron localization
  • interstitial quasi-atom (ISQ)
  • point defects

ASJC Scopus subject areas

  • Materials Science(all)

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