Stacking Design of Inverse Perovskites: The Systems (Sr<sub>3‐x</sub>Ba<sub>x</sub>N)E, E: Bi, Sb.

Gaebler, Frank; Niewa, Rainer

doi:10.1002/chin.200716017

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“… Analysis of these structures shows that they contain similar close-packed layers to those present in the cubic antiperovskite description of the argyrodite family, but that, instead of a −c– (−a–b–c−) close-packed stacking, they are stacked in a −h–c–h–c– (−a–b–a–c−) manner, as would occur in a hexagonal antiperovskite. Different close-packed layer stacking motifs are known within the antiperovskites . The argyrodite/cubic antiperovskite structural relationship suggests that Li-containing materials based on the hexagonal, rather than cubic, antiperovskite stacking of these layers, related to the hexagonal structures of Cu 8 GeSe 6 and Ag 5 PS 4 I 2 , would be analogous to the lithium-containing argyrodites, where the number of Li sites and extent of Li ordering among them control ionic conductivity.…”

Section: Resultsmentioning

confidence: 99%

“…Different close-packed layer stacking motifs are known within the antiperovskites. 44 The argyrodite/ cubic antiperovskite structural relationship suggests that Licontaining materials based on the hexagonal, rather than cubic, antiperovskite stacking of these layers, related to the hexagonal structures of Cu 8 GeSe 6 and Ag 5 PS 4 I 2 , would be analogous to the lithium-containing argyrodites, where the number of Li sites and extent of Li ordering among them control ionic conductivity.…”

Section: Selection Of Target Compounds By Structuralmentioning

confidence: 99%

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Li₆SiO₄Cl₂: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking

et al. 2021

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A hexagonal analogue, Li 6 SiO 4 Cl 2 , of the cubic lithium argyrodite family of solid electrolytes is isolated by a computation–experiment approach. We show that the argyrodite structure is equivalent to the cubic antiperovskite solid electrolyte structure through anion site and vacancy ordering within a cubic stacking of two close-packed layers. Construction of models that assemble these layers with the combination of hexagonal and cubic stacking motifs, both well known in the large family of perovskite structural variants, followed by energy minimization identifies Li 6 SiO 4 Cl 2 as a stable candidate composition. Synthesis and structure determination demonstrate that the material adopts the predicted lithium site-ordered structure with a low lithium conductivity of ∼10 –10 S cm –1 at room temperature and the predicted hexagonal argyrodite structure above an order–disorder transition at 469.3(1) K. This transition establishes dynamic Li site disorder analogous to that of cubic argyrodite solid electrolytes in hexagonal argyrodite Li 6 SiO 4 Cl 2 and increases Li-ion mobility observed via NMR and AC impedance spectroscopy. The compositional flexibility of both argyrodite and perovskite alongside this newly established structural connection, which enables the use of hexagonal and cubic stacking motifs, identifies a wealth of unexplored chemistry significant to the field of solid electrolytes.

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Section: Resultsmentioning

confidence: 99%

Section: Selection Of Target Compounds By Structuralmentioning

confidence: 99%