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Keywords:

  • ab initio calculations;
  • alkali metals;
  • bond theory;
  • high-pressure chemistry;
  • hydrides
Thumbnail image of graphical abstract

Feeling the pressure: First principles calculations exploring the lithium-rich region of the lithium/hydrogen phase diagram show that the extended systems LimH (m=4–9) become stable at approximately 50 GPa. These lithium subhydrides are constructed from superalkali Li8H clusters, and are both structurally and electronically similar to the well-known alkali metal suboxides.