Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

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

Research output: Contribution to journalArticle

Abstract

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
Pages (from-to)13229-13240
Number of pages12
JournalInorganic Chemistry
Volume58
Issue number19
DOIs
Publication statusPublished - Oct 7 2019

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Anions
anions
filters
oxyfluorides
optimization
oxynitrides
Crystal chemistry
chemistry
density functional theory
Oxides
Density functional theory
oxides
synthesis
crystals
Chemical analysis
fluorine monoxide

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order. / Harada, Jaye K.; Poeppelmeier, Kenneth R.; Rondinelli, James M.

In: Inorganic Chemistry, Vol. 58, No. 19, 07.10.2019, p. 13229-13240.

Research output: Contribution to journalArticle

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