New tolerance factor to predict the stability of perovskite oxides and halides

Bartel, Christopher J.; Sutton, Christopher; Goldsmith, Bryan R.; Ouyang, Runhai; Musgrave, Charles B.; Ghiringhelli, Luca M.; Scheffler, Matthias

doi:10.1126/sciadv.aav0693

Title: New tolerance factor to predict the stability of perovskite oxides and halides

Journal Article · Fri Feb 08 00:00:00 EST 2019 · Science Advances

DOI:https://doi.org/10.1126/sciadv.aav0693· OSTI ID:1496850

^[1]; Sutton, Christopher ^[2];

^[3]; Ouyang, Runhai ^[2];

^[4];

^[2]; Scheffler, Matthias ^[2]

Univ. of Colorado, Boulder, CO (United States)
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
Univ. of Michigan, Ann Arbor, MI (United States)
Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

Predicting the stability of the perovskite structure remains a long-standing challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX₃ materials (X = O^2–, F^–, Cl^–, Br^–, I^–) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to generalize outside the training set for 1034 experimentally realized single and double perovskites (91% accuracy) and is applied to identify 23,314 new double perovskites (A₂BB'X₆) ranked by their probability of being stable as perovskite. Furthermore, this work guides experimentalists and theorists toward which perovskites are most likely to be successfully synthesized and demonstrates an approach to descriptor identification that can be extended to arbitrary applications beyond perovskite stability predictions.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1496850

Report Number(s):: NREL/JA-5K00-73346

Journal Information:: Science Advances, Vol. 5, Issue 2; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 563 works

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Figures / Tables (4)

Fig. 1(p. 2)

Fig. 2(p. 2)

Fig. 3. Map of predicted double perovskite oxides and halides(p. 5)

Fig. 4. The effects of ionic radii and oxidation states on the stability of single and double perovskite oxides and halides(p. 6)

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