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<p>Intermetallic clathrates exhibit a remarkable diversity in chemical composition and physical properties, owing to their flexibility in both framework and guest atom occupation. To gain a more detailed understanding of how clathrates respond to incorporation of different framework elements and guest atoms, we have started a collective analysis of the available crystallographic data. This work presents results on a&#xa0;subset of compositions: binary type I silicon clathrates with alkali metal guests. The incorporation of larger guest atoms into the clathrate cages leads to a unit cell expansion. However, our analysis shows that this expansion is not uniform. The framework adapts to the guest atoms by exploiting structural degrees of freedom, as evidenced by systematic changes in the fractional coordinates of the silicon framework atoms and the normalized interatomic distances. Thus, the framework not only expands but also distorts in a systematic way to accommodate the larger guest atoms.</p> Graphical abstract <p></p>

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Influence of guest atoms on framework distortions in M8-δSi46 (M = Na, K, Rb, and Cs)

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • William Cranney-Fee,
  • Zoe Jackson Delos Angeles,
  • Matthew Jenkins,
  • Michael Baitinger,
  • Matt Beekman

摘要

Intermetallic clathrates exhibit a remarkable diversity in chemical composition and physical properties, owing to their flexibility in both framework and guest atom occupation. To gain a more detailed understanding of how clathrates respond to incorporation of different framework elements and guest atoms, we have started a collective analysis of the available crystallographic data. This work presents results on a subset of compositions: binary type I silicon clathrates with alkali metal guests. The incorporation of larger guest atoms into the clathrate cages leads to a unit cell expansion. However, our analysis shows that this expansion is not uniform. The framework adapts to the guest atoms by exploiting structural degrees of freedom, as evidenced by systematic changes in the fractional coordinates of the silicon framework atoms and the normalized interatomic distances. Thus, the framework not only expands but also distorts in a systematic way to accommodate the larger guest atoms.

Graphical abstract