Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

Jaye K. Harada, Kenneth R. Poeppelmeier, James M. Rondinelli*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


We report a workflow for heteroanionic materials discovery using Pauling's second rule to filter for and predict new candidate materials for synthesis with reduced computational overhead. Using oxyfluoride and oxynitride n = 1 Ruddlesden-Popper compounds as a use-case, we show that a minimization scheme based on the global instability index (GII) efficiently filters up to 50% of highly unstable candidate compositions based on crystal-chemistry grounds. We then validate the minimization scheme using density functional theory (DFT) calculations and find that unexpectedly the GII of stable heteroanionic materials is higher than that of homoanionic oxides owing to significant charge redistribution in compounds containing more than one anionic species. Using this workflow, we predict Sr2AlO3F to be stable and describe our attempts to synthesize a phase-pure material.

Original languageEnglish (US)
Pages (from-to)13229-13240
Number of pages12
JournalInorganic chemistry
Issue number19
StatePublished - Oct 7 2019

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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