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

Cited by 1,004 publications

(799 citation statements)

References 45 publications

(108 reference statements)

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“…For example, Sun and Yin have shown that (μ + t ) η , where η is the atomic packing fraction, showed a better linear relationship with the thermodynamic stability of 138 perovskites. More recently, Bartel et al have proposed a new tolerance factor τ encompassing both halide and oxide perovskites after SISSO feature selection as the following

τ = \frac{r_{X}}{r_{B}} - n_{A} (n_{A} - \frac{r_{A} / r_{B}}{\log (r_{A} / r_{B})})

where n A is the oxidation state of A. Using the criteria of τ < 4.18 for stable perovskites, this new tolerance factor can separate perovskites versus nonperovskite in an experimental data set of 576 ABX 3 with an accuracy of 92%.…”

Section: Applicationmentioning

confidence: 99%

A Critical Review of Machine Learning of Energy Materials

Chen

Zuo

et al. 2020

Advanced Energy Materials

399

281

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Machine learning (ML) is rapidly revolutionizing many fields and is starting to change landscapes for physics and chemistry. With its ability to solve complex tasks autonomously, ML is being exploited as a radically new way to help find material correlations, understand materials chemistry, and accelerate the discovery of materials. Here, an in‐depth review of the application of ML to energy materials, including rechargeable alkali‐ion batteries, photovoltaics, catalysts, thermoelectrics, piezoelectrics, and superconductors, is presented. A conceptual framework is first provided for ML in materials science, with a broad overview of different ML techniques as well as best practices. This is followed by a critical discussion of how ML is applied in energy materials. This review is concluded with the perspectives on major challenges and opportunities in this exciting field.

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τ = \frac{r_{X}}{r_{B}} - n_{A} (n_{A} - \frac{r_{A} / r_{B}}{\log (r_{A} / r_{B})})

Section: Applicationmentioning

confidence: 99%

A Critical Review of Machine Learning of Energy Materials

Chen

Zuo

et al. 2020

Advanced Energy Materials

399

281

View full text Add to dashboard Cite

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“…introduced the factor called atomic packing fraction ( η ) that is comparatively correlated with decomposition energy (Δ H D ) use to predict the thermodynamic stability of double perovskites with an accuracy of 86 %. Bartel et al . recently introduced a new tolerance factor (

τ

true τ = \frac{{normalr}_{normalX}}{{normalr}_{normalB}} - n_{A} (() {normaln}_{normalA} - \frac{{normalr}_{normalA} / {normalr}_{normalB}}{l n (r_{A} / r_{B})}),

…”

Section: Crystal Structure and Band Diagram Of Lead‐free Double Perovmentioning

confidence: 99%

Recent Developments in Lead‐Free Double Perovskites: Structure, Doping, and Applications

Dave

Fang

Bao

et al. 2019

Chemistry An Asian Journal

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Lead-free perovskite structures have been recently attracting considerable attention because of their eco-friendly nature and properties, such as their lead-based structure. In this work, we reviewed the lead-free doublep erovskite (LFDP) structure because of its unique electronic dimensions, chemical stability,a nd substitutionalc hemistry compared with other lead-free structures. We highlighted the recent progress on crystal structure prediction, synthesis methods, metal dopants, and ligand passivationo nL FDPs. LFDPs are useful for severala pplications,s uch as solar cells, light-emitting diodes, degradation of photocatalytic dyes, sensors, and X-ray detectors. This report provides as ummary of recent progress as ar eference for further research on lead-freep erovskite structures.The ORCID identification number(s) for the author(s) of this articlecan be found under: https://doi.

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“…Among them, the perovskite‐type hydrides have been promising candidate for solid‐state type of future hydrogen storage materials . There are numerous number of perovskite compounds that can be obtained as carbides, nitrides, fluorides, chlorides, bromides, oxides, hydrides, and iodides . On the other hand, oxides and hydrides are the most prominent structures which may be applicable in the use of hydrogen storage …”

Section: Introductionmentioning

confidence: 99%

“…[20][21][22][23][24][25][26][27][28] There are numerous number of perovskite compounds that can be obtained as carbides, nitrides, fluorides, chlorides, bromides, oxides, hydrides, and iodides. 29,30 On the other hand, oxides and hydrides are the most prominent structures which may be applicable in the use of hydrogen storage. 24 ABH 3 compounds may be separated into two groups: In the first group, A and B elements can be chosen from group I and II elements of periodic table, respectively.…”

Section: Introductionmentioning

confidence: 99%

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

et al. 2019

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Summary Hydrogen storage is one of the attractive research interests in recent years due to the advantages of hydrogen to be used as energy source. The studies on hydrogen storage applications focus mainly on investigation of hydrogen storage capabilities of newly introduced compounds. The present paper aims at characterization of CaXH3 (X: Mn, Fe, or Co) perovskite‐type hydrides for the first time to understand their potential contribution to the hydrogen storage applications. CaXH3 compounds have been investigated by density functional theory studies to reveal their various characteristics and hydrogen storage properties. CaXH3 compounds have been optimized in cubic crystal structure and the lattice constants of studied compounds have been obtained as 3.60, 3.50, and 3.48 Å for X: Mn, Fe, and Co compounds, respectively. The optimized structures have negative formation enthalpies pointing out that studied compounds are thermodynamically stable and could be synthesized experimentally. The gravimetric hydrogen storage densities of X: Mn, Fe, and Co compounds were found in as 3.09, 3.06, and 2.97 wt%, respectively. The revealed values for hydrogen storage densities indicate that CaXH3 compounds may be potential candidates for hydrogen storage applications. Moreover, various mechanical parameters of interest compounds like elastic constants, bulk modulus, and Poisson's ratio have been reported throughout the study. These compounds were found mechanically stable with satisfying Born stability criteria. Further analyses based on Cauchy pressure and Pugh criterion, showed that they have brittleness nature and relatively hard materials. In addition, the electronic characteristics, band structures, and associated partial density of states of CaXH3 hydrides have been revealed. The dynamic stability behavior of them was verified based on the phonon dispersion curves.

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

Abstract: Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.

Cited by 1,004 publications

References 45 publications

A Critical Review of Machine Learning of Energy Materials

A Critical Review of Machine Learning of Energy Materials

Recent Developments in Lead‐Free Double Perovskites: Structure, Doping, and Applications

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

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

Abstract: Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.

Cited by 1,004 publications

References 45 publications

A Critical Review of Machine Learning of Energy Materials

A Critical Review of Machine Learning of Energy Materials

Recent Developments in Lead‐Free Double Perovskites: Structure, Doping, and Applications

CaXH 3 (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

Contact Info

Product

Resources

About

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications