Synthesis of Antiperovskite Solid Electrolytes: Comparing Li3SI, Na3SI, and Ag3SI

Liang Yin; Megan Murphy; Kwangnam Kim; Linhua Hu; Jordi Cabana; Donald J. Siegel; Saul H. Lapidus

doi:10.1021/acs.inorgchem.0c01705

Synthesis of Antiperovskite Solid Electrolytes: Comparing Li₃SI, Na₃SI, and Ag₃SI

Liang Yin
, Megan Murphy
, Kwangnam Kim
, Linhua Hu
, Jordi Cabana
, Donald J. Siegel
, Saul H. Lapidus

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

Prior calculations have predicted that chalcohalide antiperovskites may exhibit enhanced ionic mobility compared to oxyhalide antiperovskites as solid-state electrolytes. Here, the synthesis of Ag-, Li-, and Na-based chalcohalide antiperovskites is investigated using first-principles calculations and in situ synchrotron X-ray diffraction. These techniques demonstrate that the formation of Ag3SI is facilitated by the adoption of a common body centered cubic packing of S2- and I- in the reactants and products at elevated temperatures, with additional stabilization achieved by the formation of a solid solution of the anions. The absence of these two features appears to hinder the formation of the analogous Li and Na antiperovskites.

Original language	English
Pages (from-to)	11244-11247
Number of pages	4
Journal	Inorganic Chemistry
Volume	59
Issue number	16
DOIs	https://doi.org/10.1021/acs.inorgchem.0c01705
State	Published - Aug 17 2020
Externally published	Yes

Funding

This work is supported by the Joint Center for Energy Storage Research (JCESR) of the U.S. Department of Energy (DOE). Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.

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10.1021/acs.inorgchem.0c01705

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title = "Synthesis of Antiperovskite Solid Electrolytes: Comparing Li3SI, Na3SI, and Ag3SI",

abstract = "Prior calculations have predicted that chalcohalide antiperovskites may exhibit enhanced ionic mobility compared to oxyhalide antiperovskites as solid-state electrolytes. Here, the synthesis of Ag-, Li-, and Na-based chalcohalide antiperovskites is investigated using first-principles calculations and in situ synchrotron X-ray diffraction. These techniques demonstrate that the formation of Ag3SI is facilitated by the adoption of a common body centered cubic packing of S2- and I- in the reactants and products at elevated temperatures, with additional stabilization achieved by the formation of a solid solution of the anions. The absence of these two features appears to hinder the formation of the analogous Li and Na antiperovskites.",

author = "Liang Yin and Megan Murphy and Kwangnam Kim and Linhua Hu and Jordi Cabana and Siegel, \{Donald J.\} and Lapidus, \{Saul H.\}",

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doi = "10.1021/acs.inorgchem.0c01705",

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T1 - Synthesis of Antiperovskite Solid Electrolytes

T2 - Comparing Li3SI, Na3SI, and Ag3SI

AU - Yin, Liang

AU - Murphy, Megan

AU - Kim, Kwangnam

AU - Hu, Linhua

AU - Cabana, Jordi

AU - Siegel, Donald J.

AU - Lapidus, Saul H.

PY - 2020/8/17

Y1 - 2020/8/17

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AB - Prior calculations have predicted that chalcohalide antiperovskites may exhibit enhanced ionic mobility compared to oxyhalide antiperovskites as solid-state electrolytes. Here, the synthesis of Ag-, Li-, and Na-based chalcohalide antiperovskites is investigated using first-principles calculations and in situ synchrotron X-ray diffraction. These techniques demonstrate that the formation of Ag3SI is facilitated by the adoption of a common body centered cubic packing of S2- and I- in the reactants and products at elevated temperatures, with additional stabilization achieved by the formation of a solid solution of the anions. The absence of these two features appears to hinder the formation of the analogous Li and Na antiperovskites.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 16

ER -

Synthesis of Antiperovskite Solid Electrolytes: Comparing Li₃SI, Na₃SI, and Ag₃SI

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