TY - JOUR
T1 - Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order
AU - Harada, Jaye K.
AU - Poeppelmeier, Kenneth R.
AU - Rondinelli, James M.
PY - 2019/10/7
Y1 - 2019/10/7
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.inorgchem.9b02077
DO - 10.1021/acs.inorgchem.9b02077
M3 - Article
C2 - 31525967
AN - SCOPUS:85072993028
VL - 58
SP - 13229
EP - 13240
JO - Inorganic Chemistry
JF - Inorganic Chemistry
SN - 0020-1669
IS - 19
ER -