High pressure chemical reactivity and structural study of the Na-P and Li-P systems

River A. Leversee, Kristen Rode, Eran Greenberg, Vitali B. Prakapenka, Jesse S. Smith, Martin Kunz, Chris J. Pickard*, Elissaios Stavrou*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The Na-P and Li-P chemical systems were studied under pressure using synchrotron X-ray diffraction in a diamond anvil cell up to 20 GPa, combined with the AIRSS ab initio random structure searching technique. The results reveal an enhanced reactivity of both alkali metals with phosphorous at slightly elevated pressures. This enables the synthesis of Li3P and Na3P at room temperature (RT) starting from element precursors, bypassing the established chemical synthesis methods. Both compounds undergo a pressure-induced phase transition from the hexagonal Na3As-type structure (stable at ambient conditions) towards a Fm3m (FCC) structure that remains stable up to 20 GPa. Attempts to synthesize compounds with higher alkali metal content (such as Li5P) using high-temperature and -pressure conditions (up to 2000+ K and 30 GPa), inspired by recent theoretical predictions, were not successful.

Original languageEnglish
Pages (from-to)21797-21803
Number of pages7
JournalJournal of Materials Chemistry A
Issue number41
StatePublished - 7 Nov 2020
Externally publishedYes


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